phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone

C28H16NOS+ — CID 4531207

IUPACphenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone
SMILESO=C(c1ccccc1)c1c2c(cc3sc4ccccc4[n+]13)-c1cccc3cccc-2c13
InChIInChI=1S/C28H16NOS/c30-28(18-8-2-1-3-9-18)27-26-20-13-7-11-17-10-6-12-19(25(17)20)21(26)16-24-29(27)22-14-4-5-15-23(22)31-24/h1-16H/q+1
InChIKeyGRPXMPJLCXRKPZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.67
Rot. Bonds2

About phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone

phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone (PubChem CID 4531207) has the molecular formula C28H16NOS+ and a molecular weight of 414.51 g/mol. Its IUPAC name is phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone.

Molecular Properties

Compound Namephenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone
PubChem CID4531207
Molecular FormulaC28H16NOS+
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Namephenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone
SMILESO=C(c1ccccc1)c1c2c(cc3sc4ccccc4[n+]13)-c1cccc3cccc-2c13
InChIInChI=1S/C28H16NOS/c30-28(18-8-2-1-3-9-18)27-26-20-13-7-11-17-10-6-12-19(25(17)20)21(26)16-24-29(27)22-14-4-5-15-23(22)31-24/h1-16H/q+1
InChIKeyGRPXMPJLCXRKPZ-UHFFFAOYSA-N
XLogP6.67
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone?
The IUPAC name of phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone (CID 4531207) is phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone.
What is the SMILES notation for phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone?
The canonical SMILES for phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone is O=C(c1ccccc1)c1c2c(cc3sc4ccccc4[n+]13)-c1cccc3cccc-2c13.
What is the InChIKey of phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone?
The InChIKey is GRPXMPJLCXRKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16NOS/c30-28(18-8-2-1-3-9-18)27-26-20-13-7-11-17-10-6-12-19(25(17)20)21(26)16-24-29(27)22-14-4-5-15-23(22)31-24/h1-16H/q+1.
What are the key properties of phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone?
phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone has a molecular weight of 414.51 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone is sourced from PubChem (CID 4531207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).