11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene

C27H19N2O+ — CID 165160964

IUPAC11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene
SMILESCc1ccccc1-c1cc2c3ccccc3[n+]3c4oc5ccccc5c4c(c23)n1C
InChIInChI=1S/C27H19N2O/c1-16-9-3-4-10-17(16)22-15-20-18-11-5-7-13-21(18)29-25(20)26(28(22)2)24-19-12-6-8-14-23(19)30-27(24)29/h3-15H,1-2H3/q+1
InChIKeyKEFDPWBRPLGBAO-UHFFFAOYSA-N
MW387.46 g/mol
LogP6.38
Rot. Bonds1

About 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene

11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene (PubChem CID 165160964) has the molecular formula C27H19N2O+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene.

Molecular Properties

Compound Name11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene
PubChem CID165160964
Molecular FormulaC27H19N2O+
Molecular Weight387.46 g/mol
Exact Mass387.15
IUPAC Name11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene
SMILESCc1ccccc1-c1cc2c3ccccc3[n+]3c4oc5ccccc5c4c(c23)n1C
InChIInChI=1S/C27H19N2O/c1-16-9-3-4-10-17(16)22-15-20-18-11-5-7-13-21(18)29-25(20)26(28(22)2)24-19-12-6-8-14-23(19)30-27(24)29/h3-15H,1-2H3/q+1
InChIKeyKEFDPWBRPLGBAO-UHFFFAOYSA-N
XLogP6.38
TPSA22.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene?
The IUPAC name of 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene (CID 165160964) is 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene.
What is the SMILES notation for 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene?
The canonical SMILES for 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene is Cc1ccccc1-c1cc2c3ccccc3[n+]3c4oc5ccccc5c4c(c23)n1C.
What is the InChIKey of 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene?
The InChIKey is KEFDPWBRPLGBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N2O/c1-16-9-3-4-10-17(16)22-15-20-18-11-5-7-13-21(18)29-25(20)26(28(22)2)24-19-12-6-8-14-23(19)30-27(24)29/h3-15H,1-2H3/q+1.
What are the key properties of 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene?
11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene has a molecular weight of 387.46 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-(2-methylphenyl)-20-oxa-11-aza-1-azoniahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-1(21),2,4,6,8(22),9,12,14,16,18-decaene is sourced from PubChem (CID 165160964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).