9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene

C32H44N3+ — CID 123698569

IUPAC9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
SMILESCCCc1ccc2c(c1)[n+]1c3c4c(cc(C(C)(C)C)nc4cc(C(C)(C)C)n23)C(CC)C1(C)CC
InChIInChI=1S/C32H44N3/c1-11-14-20-15-16-24-25(17-20)35-29-28-21(22(12-2)32(35,10)13-3)18-26(30(4,5)6)33-23(28)19-27(34(24)29)31(7,8)9/h15-19,22H,11-14H2,1-10H3/q+1
InChIKeyLOPJMOZOAXZSRX-UHFFFAOYSA-N
MW470.73 g/mol
LogP8.11
Rot. Bonds4

About 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene

9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene (PubChem CID 123698569) has the molecular formula C32H44N3+ and a molecular weight of 470.73 g/mol. Its IUPAC name is 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene.

Molecular Properties

Compound Name9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
PubChem CID123698569
Molecular FormulaC32H44N3+
Molecular Weight470.73 g/mol
Exact Mass470.35
IUPAC Name9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
SMILESCCCc1ccc2c(c1)[n+]1c3c4c(cc(C(C)(C)C)nc4cc(C(C)(C)C)n23)C(CC)C1(C)CC
InChIInChI=1S/C32H44N3/c1-11-14-20-15-16-24-25(17-20)35-29-28-21(22(12-2)32(35,10)13-3)18-26(30(4,5)6)33-23(28)19-27(34(24)29)31(7,8)9/h15-19,22H,11-14H2,1-10H3/q+1
InChIKeyLOPJMOZOAXZSRX-UHFFFAOYSA-N
XLogP8.11
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.73
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene?
The IUPAC name of 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene (CID 123698569) is 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene.
What is the SMILES notation for 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene?
The canonical SMILES for 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene is CCCc1ccc2c(c1)[n+]1c3c4c(cc(C(C)(C)C)nc4cc(C(C)(C)C)n23)C(CC)C1(C)CC.
What is the InChIKey of 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene?
The InChIKey is LOPJMOZOAXZSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N3/c1-11-14-20-15-16-24-25(17-20)35-29-28-21(22(12-2)32(35,10)13-3)18-26(30(4,5)6)33-23(28)19-27(34(24)29)31(7,8)9/h15-19,22H,11-14H2,1-10H3/q+1.
What are the key properties of 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene?
9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene has a molecular weight of 470.73 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-ditert-butyl-16,17-diethyl-17-methyl-4-propyl-8,12-diaza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene is sourced from PubChem (CID 123698569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).