4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid

C28H18N3O2+ — CID 6416289

IUPAC4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(C[n+]2c3ccccc3n3nc4c(cc32)c2cccc3cccc4c32)cc1
InChIInChI=1S/C28H17N3O2/c32-28(33)19-13-11-17(12-14-19)16-30-23-9-1-2-10-24(23)31-25(30)15-22-20-7-3-5-18-6-4-8-21(26(18)20)27(22)29-31/h1-15H,16H2/p+1
InChIKeyHCEVLKVYFCBKAF-UHFFFAOYSA-O
MW428.47 g/mol
LogP5.42
Rot. Bonds3

About 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid

4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid (PubChem CID 6416289) has the molecular formula C28H18N3O2+ and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid
PubChem CID6416289
Molecular FormulaC28H18N3O2+
Molecular Weight428.47 g/mol
Exact Mass428.14
IUPAC Name4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(C[n+]2c3ccccc3n3nc4c(cc32)c2cccc3cccc4c32)cc1
InChIInChI=1S/C28H17N3O2/c32-28(33)19-13-11-17(12-14-19)16-30-23-9-1-2-10-24(23)31-25(30)15-22-20-7-3-5-18-6-4-8-21(26(18)20)27(22)29-31/h1-15H,16H2/p+1
InChIKeyHCEVLKVYFCBKAF-UHFFFAOYSA-O
XLogP5.42
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid?
The IUPAC name of 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid (CID 6416289) is 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid?
The canonical SMILES for 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid is O=C(O)c1ccc(C[n+]2c3ccccc3n3nc4c(cc32)c2cccc3cccc4c32)cc1.
What is the InChIKey of 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid?
The InChIKey is HCEVLKVYFCBKAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H17N3O2/c32-28(33)19-13-11-17(12-14-19)16-30-23-9-1-2-10-24(23)31-25(30)15-22-20-7-3-5-18-6-4-8-21(26(18)20)27(22)29-31/h1-15H,16H2/p+1.
What are the key properties of 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid?
4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid has a molecular weight of 428.47 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diaza-11-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-11-ylmethyl)benzoic acid is sourced from PubChem (CID 6416289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).