4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid

C35H35Cl2N2O3+ — CID 169436353

IUPAC4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1cc(Cl)c(Cl)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2
InChIInChI=1S/C35H34Cl2N2O3/c1-8-38-28-16-30-24(12-20(28)10-11-34(38,4)5)32(22-14-26(36)27(37)15-23(22)33(40)41)25-13-21-19(3)18-35(6,7)39(9-2)29(21)17-31(25)42-30/h10-18H,8-9H2,1-7H3/p+1
InChIKeyPGQAERPIWZEJGT-UHFFFAOYSA-O
MW602.58 g/mol
LogP7.38
Rot. Bonds4

About 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid

4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid (PubChem CID 169436353) has the molecular formula C35H35Cl2N2O3+ and a molecular weight of 602.58 g/mol. Its IUPAC name is 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
PubChem CID169436353
Molecular FormulaC35H35Cl2N2O3+
Molecular Weight602.58 g/mol
Exact Mass601.20
IUPAC Name4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1cc(Cl)c(Cl)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2
InChIInChI=1S/C35H34Cl2N2O3/c1-8-38-28-16-30-24(12-20(28)10-11-34(38,4)5)32(22-14-26(36)27(37)15-23(22)33(40)41)25-13-21-19(3)18-35(6,7)39(9-2)29(21)17-31(25)42-30/h10-18H,8-9H2,1-7H3/p+1
InChIKeyPGQAERPIWZEJGT-UHFFFAOYSA-O
XLogP7.38
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid (CID 169436353) is 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1cc(Cl)c(Cl)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2.
What is the InChIKey of 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The InChIKey is PGQAERPIWZEJGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34Cl2N2O3/c1-8-38-28-16-30-24(12-20(28)10-11-34(38,4)5)32(22-14-26(36)27(37)15-23(22)33(40)41)25-13-21-19(3)18-35(6,7)39(9-2)29(21)17-31(25)42-30/h10-18H,8-9H2,1-7H3/p+1.
What are the key properties of 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid has a molecular weight of 602.58 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid is sourced from PubChem (CID 169436353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).