14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene

C28H27N2+ — CID 91231843

IUPAC14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene
SMILESC=C1c2cccc3c4cccc(C)c4[n+]4c5ccc(C)cc5n(c4c23)C1(CC)CC
InChIInChI=1S/C28H27N2/c1-6-28(7-2)19(5)20-11-9-12-21-22-13-8-10-18(4)26(22)29-23-15-14-17(3)16-24(23)30(28)27(29)25(20)21/h8-16H,5-7H2,1-4H3/q+1
InChIKeyYWQBJYYIKNTBRW-UHFFFAOYSA-N
MW391.54 g/mol
LogP6.85
Rot. Bonds2

About 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene

14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene (PubChem CID 91231843) has the molecular formula C28H27N2+ and a molecular weight of 391.54 g/mol. Its IUPAC name is 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene.

Molecular Properties

Compound Name14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene
PubChem CID91231843
Molecular FormulaC28H27N2+
Molecular Weight391.54 g/mol
Exact Mass391.22
IUPAC Name14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene
SMILESC=C1c2cccc3c4cccc(C)c4[n+]4c5ccc(C)cc5n(c4c23)C1(CC)CC
InChIInChI=1S/C28H27N2/c1-6-28(7-2)19(5)20-11-9-12-21-22-13-8-10-18(4)26(22)29-23-15-14-17(3)16-24(23)30(28)27(29)25(20)21/h8-16H,5-7H2,1-4H3/q+1
InChIKeyYWQBJYYIKNTBRW-UHFFFAOYSA-N
XLogP6.85
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 123193472
9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
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CID 123442180
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Frequently Asked Questions

What is the IUPAC name of 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene?
The IUPAC name of 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene (CID 91231843) is 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene.
What is the SMILES notation for 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene?
The canonical SMILES for 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene is C=C1c2cccc3c4cccc(C)c4[n+]4c5ccc(C)cc5n(c4c23)C1(CC)CC.
What is the InChIKey of 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene?
The InChIKey is YWQBJYYIKNTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2/c1-6-28(7-2)19(5)20-11-9-12-21-22-13-8-10-18(4)26(22)29-23-15-14-17(3)16-24(23)30(28)27(29)25(20)21/h8-16H,5-7H2,1-4H3/q+1.
What are the key properties of 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene?
14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene has a molecular weight of 391.54 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-diethyl-3,18-dimethyl-13-methylidene-15-aza-1-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-1(22),2,4,6,8(23),9,11,16(21),17,19-decaene is sourced from PubChem (CID 91231843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).