10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C39H43N2O+ — CID 168733766

About 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733766) has the molecular formula C39H43N2O+ and a molecular weight of 555.79 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733766
• Molecular Formula: C39H43N2O+
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.34
• IUPAC Name: 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• SMILES: [C-]#[N+]C(C)(C)Cc1ccc2c(c1)cc1c3c([n+](C)ccc32)-c2c(c(CC(C)(C)C)c3ccc(CC(C)C)cc3c2C)O1
• InChI: InChI=1S/C39H43N2O/c1-23(2)17-25-11-14-29-31(19-25)24(3)34-36-35-30(15-16-41(36)10)28-13-12-26(21-39(7,8)40-9)18-27(28)20-33(35)42-37(34)32(29)22-38(4,5)6/h11-16,18-20,23H,17,21-22H2,1-8,10H3/q+1
• InChIKey: UOOIKNKRVFNFHX-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 17.47 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168733766) is 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is [C-]#[N+]C(C)(C)Cc1ccc2c(c1)cc1c3c([n+](C)ccc32)-c2c(c(CC(C)(C)C)c3ccc(CC(C)C)cc3c2C)O1.

What is the InChIKey of 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The InChIKey is UOOIKNKRVFNFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N2O/c1-23(2)17-25-11-14-29-31(19-25)24(3)34-36-35-30(15-16-41(36)10)28-13-12-26(21-39(7,8)40-9)18-27(28)20-33(35)42-37(34)32(29)22-38(4,5)6/h11-16,18-20,23H,17,21-22H2,1-8,10H3/q+1.

What are the key properties of 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 555.79 g/mol, XLogP of 10.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,2-dimethylpropyl)-17-(2-isocyano-2-methylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).