19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C34H34NO+ — CID 168733385

IUPAC19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccccc13)Oc1cc3cccc(C4CCCC4)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C34H34NO/c1-20(2)18-28-26-14-8-7-13-24(26)21(3)30-33-32-27(16-17-35(33)4)31-23(19-29(32)36-34(28)30)12-9-15-25(31)22-10-5-6-11-22/h7-9,12-17,19-20,22H,5-6,10-11,18H2,1-4H3/q+1
InChIKeyVQOPSUQPDBMRFK-UHFFFAOYSA-N
MW472.65 g/mol
LogP8.91
Rot. Bonds3

About 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733385) has the molecular formula C34H34NO+ and a molecular weight of 472.65 g/mol. Its IUPAC name is 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
PubChem CID168733385
Molecular FormulaC34H34NO+
Molecular Weight472.65 g/mol
Exact Mass472.26
IUPAC Name19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccccc13)Oc1cc3cccc(C4CCCC4)c3c3cc[n+](C)c-2c13
InChIInChI=1S/C34H34NO/c1-20(2)18-28-26-14-8-7-13-24(26)21(3)30-33-32-27(16-17-35(33)4)31-23(19-29(32)36-34(28)30)12-9-15-25(31)22-10-5-6-11-22/h7-9,12-17,19-20,22H,5-6,10-11,18H2,1-4H3/q+1
InChIKeyVQOPSUQPDBMRFK-UHFFFAOYSA-N
XLogP8.91
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 168733385) is 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(CC(C)C)c3ccccc13)Oc1cc3cccc(C4CCCC4)c3c3cc[n+](C)c-2c13.
What is the InChIKey of 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The InChIKey is VQOPSUQPDBMRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34NO/c1-20(2)18-28-26-14-8-7-13-24(26)21(3)30-33-32-27(16-17-35(33)4)31-23(19-29(32)36-34(28)30)12-9-15-25(31)22-10-5-6-11-22/h7-9,12-17,19-20,22H,5-6,10-11,18H2,1-4H3/q+1.
What are the key properties of 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 472.65 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).