2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

C32H35N2O3+ — CID 59435184

IUPAC2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
SMILESCC1CC(C)(C)Nc2cc3c(cc21)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[NH+]C(C)(C)CC2C
InChIInChI=1S/C32H34N2O3/c1-17-15-31(3,4)33-25-13-27-23(11-21(17)25)29(19-9-7-8-10-20(19)30(35)36)24-12-22-18(2)16-32(5,6)34-26(22)14-28(24)37-27/h7-14,17-18,33H,15-16H2,1-6H3,(H,35,36)/p+1
InChIKeyQFXTVPFONPVDMK-UHFFFAOYSA-O
MW495.64 g/mol
LogP4.42
Rot. Bonds2

About 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (PubChem CID 59435184) has the molecular formula C32H35N2O3+ and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.

Molecular Properties

Compound Name2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
PubChem CID59435184
Molecular FormulaC32H35N2O3+
Molecular Weight495.64 g/mol
Exact Mass495.26
IUPAC Name2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
SMILESCC1CC(C)(C)Nc2cc3c(cc21)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[NH+]C(C)(C)CC2C
InChIInChI=1S/C32H34N2O3/c1-17-15-31(3,4)33-25-13-27-23(11-21(17)25)29(19-9-7-8-10-20(19)30(35)36)24-12-22-18(2)16-32(5,6)34-26(22)14-28(24)37-27/h7-14,17-18,33H,15-16H2,1-6H3,(H,35,36)/p+1
InChIKeyQFXTVPFONPVDMK-UHFFFAOYSA-O
XLogP4.42
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid with MolForge

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Related Compounds

4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid
CID 130358223
2,2,4,7,7,9-hexamethyl-1,3,4,6,8,9-hexahydropyrido[2,3-g]quinoline
CID 171819555
[13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide
CID 172937005
2,2,4,7-tetramethyl-3,4-dihydro-1H-quinolin-6-ol
CID 59639100
2-(2-methoxy-6-methylidenexanthen-9-yl)benzoic acid
CID 121431911
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
CID 132551994
N-phenyl-4-[(4R)-2,2,4,6-tetramethyl-3,4-dihydro-1H-quinolin-7-yl]pyrimidin-2-amine
CID 125461748
2-(2-chloro-6-hydroxy-5-methyl-3-methylidenexanthen-9-yl)benzoic acid
CID 143196709
2-[8,24-diethyl-9,9,21,21-tetramethyl-11,19-bis(sulfomethyl)-2-oxapentacyclo[14.10.0.03,14.05,12.018,25]hexacosa-1(16),3,5,10,12,14,17,19,25-nonaen-15-yl]benzoic acid
CID 123567468
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2,2,4-trimethyl-3,4-dihydro-1H-quinoline-6-carbaldehyde
CID 18937828
methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylate
CID 127243793

Frequently Asked Questions

What is the IUPAC name of 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The IUPAC name of 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (CID 59435184) is 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.
What is the SMILES notation for 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The canonical SMILES for 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is CC1CC(C)(C)Nc2cc3c(cc21)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[NH+]C(C)(C)CC2C.
What is the InChIKey of 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The InChIKey is QFXTVPFONPVDMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34N2O3/c1-17-15-31(3,4)33-25-13-27-23(11-21(17)25)29(19-9-7-8-10-20(19)30(35)36)24-12-22-18(2)16-32(5,6)34-26(22)14-28(24)37-27/h7-14,17-18,33H,15-16H2,1-6H3,(H,35,36)/p+1.
What are the key properties of 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid has a molecular weight of 495.64 g/mol, XLogP of 4.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is sourced from PubChem (CID 59435184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).