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 bromide

C28H18BrN3O2 — CID 154879293

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 bromide
SMILESO=C(O)c1ccc(C[n+]2c3ccccc3n3nc4c(cc32)c2cccc3cccc4c32)cc1.[Br-]
InChIInChI=1S/C28H17N3O2.BrH/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;1H
InChIKeyNJPMQCHOPVIAEK-UHFFFAOYSA-N
MW508.38 g/mol
LogP2.42
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 bromide

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 bromide (PubChem CID 154879293) has the molecular formula C28H18BrN3O2 and a molecular weight of 508.38 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 bromide.

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 bromide
PubChem CID154879293
Molecular FormulaC28H18BrN3O2
Molecular Weight508.38 g/mol
Exact Mass507.06
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 bromide
SMILESO=C(O)c1ccc(C[n+]2c3ccccc3n3nc4c(cc32)c2cccc3cccc4c32)cc1.[Br-]
InChIInChI=1S/C28H17N3O2.BrH/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;1H
InChIKeyNJPMQCHOPVIAEK-UHFFFAOYSA-N
XLogP2.42
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 52.42
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 bromide 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 bromide?
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 bromide (CID 154879293) 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 bromide.
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 bromide?
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 bromide is O=C(O)c1ccc(C[n+]2c3ccccc3n3nc4c(cc32)c2cccc3cccc4c32)cc1.[Br-].
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 bromide?
The InChIKey is NJPMQCHOPVIAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O2.BrH/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;1H.
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 bromide?
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 bromide has a molecular weight of 508.38 g/mol, XLogP of 2.42, 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 bromide is sourced from PubChem (CID 154879293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).