6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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

C39H47N2O+ — CID 168732156

IUPAC6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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
SMILESCc1c2c(c(CC(C)(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3cccc(CC(C)(C)C)c3c3nc[n+](C)c-2c13
InChIInChI=1S/C39H47N2O/c1-23-28-17-24(19-37(2,3)4)15-16-27(28)29(21-39(8,9)10)36-31(23)35-33-30(42-36)18-25-13-12-14-26(20-38(5,6)7)32(25)34(33)40-22-41(35)11/h12-18,22H,19-21H2,1-11H3/q+1
InChIKeyCFOGQUDWQACNMO-UHFFFAOYSA-N
MW559.82 g/mol
LogP10.21
Rot. Bonds3

About 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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

6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 168732156) has the molecular formula C39H47N2O+ and a molecular weight of 559.82 g/mol. Its IUPAC name is 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 Name6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 CID168732156
Molecular FormulaC39H47N2O+
Molecular Weight559.82 g/mol
Exact Mass559.37
IUPAC Name6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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
SMILESCc1c2c(c(CC(C)(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3cccc(CC(C)(C)C)c3c3nc[n+](C)c-2c13
InChIInChI=1S/C39H47N2O/c1-23-28-17-24(19-37(2,3)4)15-16-27(28)29(21-39(8,9)10)36-31(23)35-33-30(42-36)18-25-13-12-14-26(20-38(5,6)7)32(25)34(33)40-22-41(35)11/h12-18,22H,19-21H2,1-11H3/q+1
InChIKeyCFOGQUDWQACNMO-UHFFFAOYSA-N
XLogP10.21
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 168732156) is 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 Cc1c2c(c(CC(C)(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3cccc(CC(C)(C)C)c3c3nc[n+](C)c-2c13.
What is the InChIKey of 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 CFOGQUDWQACNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N2O/c1-23-28-17-24(19-37(2,3)4)15-16-27(28)29(21-39(8,9)10)36-31(23)35-33-30(42-36)18-25-13-12-14-26(20-38(5,6)7)32(25)34(33)40-22-41(35)11/h12-18,22H,19-21H2,1-11H3/q+1.
What are the key properties of 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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?
6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 559.82 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10,19-tris(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-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 168732156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).