Molecule ID: 44140590

IUPAC Name: 4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzene-1,3-dicarboxylate;triethylazanium

Description: The molecule is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an organoammonium salt. It contains a 5-carboxy-X-rhodamine and a triethylammonium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.

SMILES: CCN(CC)CC.O=C(O)c1ccc(-c2c3cc4c5c(c3[o+]c3c6c7c(cc23)CCCN7CCC6)CCCN5CCC4)c(C(=O)[O-])c1

SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C].[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][Ring1][=Branch1][=O+1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][C][C][N][Ring1][Branch2][C][C][C][Ring1][N][C][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Branch1]

InChI: InChI=1S/C33H30N2O5.C6H15N/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31;1-4-7(5-2)6-3/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39);4-6H2,1-3H3

Molecular Properties:
- Polar Surface Area: 100.0 Ų
- LogP: nan