13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C33H30N+ — CID 102026637

IUPAC13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESCCCCCC[n+]1c2ccc3ccccc3c2c(-c2ccccc2)c2c3ccccc3ccc21
InChIInChI=1S/C33H30N/c1-2-3-4-12-23-34-29-21-19-24-13-8-10-17-27(24)32(29)31(26-15-6-5-7-16-26)33-28-18-11-9-14-25(28)20-22-30(33)34/h5-11,13-22H,2-4,12,23H2,1H3/q+1
InChIKeyVLIIKEDPVHTQGE-UHFFFAOYSA-N
MW440.61 g/mol
LogP8.83
Rot. Bonds6

About 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 102026637) has the molecular formula C33H30N+ and a molecular weight of 440.61 g/mol. Its IUPAC name is 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID102026637
Molecular FormulaC33H30N+
Molecular Weight440.61 g/mol
Exact Mass440.24
IUPAC Name13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESCCCCCC[n+]1c2ccc3ccccc3c2c(-c2ccccc2)c2c3ccccc3ccc21
InChIInChI=1S/C33H30N/c1-2-3-4-12-23-34-29-21-19-24-13-8-10-17-27(24)32(29)31(26-15-6-5-7-16-26)33-28-18-11-9-14-25(28)20-22-30(33)34/h5-11,13-22H,2-4,12,23H2,1H3/q+1
InChIKeyVLIIKEDPVHTQGE-UHFFFAOYSA-N
XLogP8.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene with MolForge

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Related Compounds

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CID 102026640
10-octadecylacridin-10-ium
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heptane;phenanthrene
CID 157482146
14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene
CID 177471190
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
1,1'-biphenyl;hexadecane
CID 173308514
1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
CID 3734324
5-hexylphenanthridin-5-ium
CID 10015686
12,18-dipropyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1,3,5,7,9,11,13(29),14,16,19(28),20,22,24,26-tetradecaene tetrafluoroborate
CID 139248414
2-phenyl-13-phosphapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 135081836
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CID 87743068

Frequently Asked Questions

What is the IUPAC name of 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 102026637) is 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is CCCCCC[n+]1c2ccc3ccccc3c2c(-c2ccccc2)c2c3ccccc3ccc21.
What is the InChIKey of 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is VLIIKEDPVHTQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N/c1-2-3-4-12-23-34-29-21-19-24-13-8-10-17-27(24)32(29)31(26-15-6-5-7-16-26)33-28-18-11-9-14-25(28)20-22-30(33)34/h5-11,13-22H,2-4,12,23H2,1H3/q+1.
What are the key properties of 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 440.61 g/mol, XLogP of 8.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 102026637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).