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-yl)butanoic acid

C24H18N3O2+ — CID 6401793

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-yl)butanoic acid
SMILESO=C(O)CCC[n+]1c2ccccc2n2nc3c(cc21)c1cccc2cccc3c21
InChIInChI=1S/C24H17N3O2/c28-22(29)12-5-13-26-19-10-1-2-11-20(19)27-21(26)14-18-16-8-3-6-15-7-4-9-17(23(15)16)24(18)25-27/h1-4,6-11,14H,5,12-13H2/p+1
InChIKeySQEPKWOCORROJG-UHFFFAOYSA-O
MW380.43 g/mol
LogP4.54
Rot. Bonds4

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-yl)butanoic 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-yl)butanoic acid (PubChem CID 6401793) has the molecular formula C24H18N3O2+ and a molecular weight of 380.43 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-yl)butanoic 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-yl)butanoic acid
PubChem CID6401793
Molecular FormulaC24H18N3O2+
Molecular Weight380.43 g/mol
Exact Mass380.14
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-yl)butanoic acid
SMILESO=C(O)CCC[n+]1c2ccccc2n2nc3c(cc21)c1cccc2cccc3c21
InChIInChI=1S/C24H17N3O2/c28-22(29)12-5-13-26-19-10-1-2-11-20(19)27-21(26)14-18-16-8-3-6-15-7-4-9-17(23(15)16)24(18)25-27/h1-4,6-11,14H,5,12-13H2/p+1
InChIKeySQEPKWOCORROJG-UHFFFAOYSA-O
XLogP4.54
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-yl)butanoic 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-yl)butanoic acid (CID 6401793) 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-yl)butanoic 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-yl)butanoic 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-yl)butanoic acid is O=C(O)CCC[n+]1c2ccccc2n2nc3c(cc21)c1cccc2cccc3c21.
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-yl)butanoic acid?
The InChIKey is SQEPKWOCORROJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17N3O2/c28-22(29)12-5-13-26-19-10-1-2-11-20(19)27-21(26)14-18-16-8-3-6-15-7-4-9-17(23(15)16)24(18)25-27/h1-4,6-11,14H,5,12-13H2/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-yl)butanoic 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-yl)butanoic acid has a molecular weight of 380.43 g/mol, XLogP of 4.54, 4 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-yl)butanoic acid is sourced from PubChem (CID 6401793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).