[20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium

C39H44N3+ — CID 170235169

IUPAC[20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium
SMILESC=Nc1ccc2c3cc(CC4CCCC4)ccc3n3c4c(C)c5ccc(CC(C)(C)C)cc5c(C)c4c(=[N+](C)C)c1c23
InChIInChI=1S/C39H44N3/c1-23-30-21-27(22-39(3,4)5)13-15-28(30)24(2)36-34(23)38(41(7)8)35-32(40-6)17-16-29-31-20-26(19-25-11-9-10-12-25)14-18-33(31)42(36)37(29)35/h13-18,20-21,25H,6,9-12,19,22H2,1-5,7-8H3/q+1
InChIKeyYZQPHRFGIOAZGC-UHFFFAOYSA-N
MW554.80 g/mol
LogP9.29
Rot. Bonds4

About [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium

[20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium (PubChem CID 170235169) has the molecular formula C39H44N3+ and a molecular weight of 554.80 g/mol. Its IUPAC name is [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium
PubChem CID170235169
Molecular FormulaC39H44N3+
Molecular Weight554.80 g/mol
Exact Mass554.35
IUPAC Name[20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium
SMILESC=Nc1ccc2c3cc(CC4CCCC4)ccc3n3c4c(C)c5ccc(CC(C)(C)C)cc5c(C)c4c(=[N+](C)C)c1c23
InChIInChI=1S/C39H44N3/c1-23-30-21-27(22-39(3,4)5)13-15-28(30)24(2)36-34(23)38(41(7)8)35-32(40-6)17-16-29-31-20-26(19-25-11-9-10-12-25)14-18-33(31)42(36)37(29)35/h13-18,20-21,25H,6,9-12,19,22H2,1-5,7-8H3/q+1
InChIKeyYZQPHRFGIOAZGC-UHFFFAOYSA-N
XLogP9.29
TPSA19.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium?
The IUPAC name of [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium (CID 170235169) is [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium.
What is the SMILES notation for [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium?
The canonical SMILES for [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium is C=Nc1ccc2c3cc(CC4CCCC4)ccc3n3c4c(C)c5ccc(CC(C)(C)C)cc5c(C)c4c(=[N+](C)C)c1c23.
What is the InChIKey of [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium?
The InChIKey is YZQPHRFGIOAZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N3/c1-23-30-21-27(22-39(3,4)5)13-15-28(30)24(2)36-34(23)38(41(7)8)35-32(40-6)17-16-29-31-20-26(19-25-11-9-10-12-25)14-18-33(31)42(36)37(29)35/h13-18,20-21,25H,6,9-12,19,22H2,1-5,7-8H3/q+1.
What are the key properties of [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium?
[20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium has a molecular weight of 554.80 g/mol, XLogP of 9.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [20-(cyclopentylmethyl)-7-(2,2-dimethylpropyl)-3,10-dimethyl-14-(methylideneamino)-1-azahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18(23),19,21-undecaen-12-ylidene]-dimethylazanium is sourced from PubChem (CID 170235169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).