3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene

C33H46N3+ — CID 123778996

IUPAC3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene
SMILESCCCCc1cccc(N2c3cccc4c3-c3n(c(C)c(C)[n+]3C2(C)C)C(CC)(CC)C4(C)CC)c1
InChIInChI=1S/C33H46N3/c1-10-14-17-25-18-15-19-26(22-25)36-28-21-16-20-27-29(28)30-34(31(36,7)8)23(5)24(6)35(30)33(12-3,13-4)32(27,9)11-2/h15-16,18-22H,10-14,17H2,1-9H3/q+1
InChIKeyJZRVKCUJPQHRAC-UHFFFAOYSA-N
MW484.75 g/mol
LogP8.44
Rot. Bonds7

About 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene

3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene (PubChem CID 123778996) has the molecular formula C33H46N3+ and a molecular weight of 484.75 g/mol. Its IUPAC name is 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene.

Molecular Properties

Compound Name3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene
PubChem CID123778996
Molecular FormulaC33H46N3+
Molecular Weight484.75 g/mol
Exact Mass484.37
IUPAC Name3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene
SMILESCCCCc1cccc(N2c3cccc4c3-c3n(c(C)c(C)[n+]3C2(C)C)C(CC)(CC)C4(C)CC)c1
InChIInChI=1S/C33H46N3/c1-10-14-17-25-18-15-19-26(22-25)36-28-21-16-20-27-29(28)30-34(31(36,7)8)23(5)24(6)35(30)33(12-3,13-4)32(27,9)11-2/h15-16,18-22H,10-14,17H2,1-9H3/q+1
InChIKeyJZRVKCUJPQHRAC-UHFFFAOYSA-N
XLogP8.44
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.75
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene?
The IUPAC name of 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene (CID 123778996) is 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene.
What is the SMILES notation for 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene?
The canonical SMILES for 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene is CCCCc1cccc(N2c3cccc4c3-c3n(c(C)c(C)[n+]3C2(C)C)C(CC)(CC)C4(C)CC)c1.
What is the InChIKey of 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene?
The InChIKey is JZRVKCUJPQHRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N3/c1-10-14-17-25-18-15-19-26(22-25)36-28-21-16-20-27-29(28)30-34(31(36,7)8)23(5)24(6)35(30)33(12-3,13-4)32(27,9)11-2/h15-16,18-22H,10-14,17H2,1-9H3/q+1.
What are the key properties of 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene?
3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene has a molecular weight of 484.75 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butylphenyl)-9,10,10-triethyl-2,2,9,12,13-pentamethyl-3,11-diaza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),12-pentaene is sourced from PubChem (CID 123778996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).