3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine

C32H44FN — CID 166689104

IUPAC3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine
SMILESC=C/C=C(/C)C(C)CC1C(=C)C1CCC1(CCC)C(C(=C)/C=C/C2C=CC(F)=CC2)=C1N(C)C
InChIInChI=1S/C32H44FN/c1-9-11-22(3)24(5)21-29-25(6)28(29)18-20-32(19-10-2)30(31(32)34(7)8)23(4)12-13-26-14-16-27(33)17-15-26/h9,11-14,16-17,24,26,28-29H,1,4,6,10,15,18-21H2,2-3,5,7-8H3/b13-12+,22-11-
InChIKeyBAFWATRHEALIFL-QPRPOWQXSA-N
MW461.71 g/mol
LogP8.89
Rot. Bonds13

About 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine

3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine (PubChem CID 166689104) has the molecular formula C32H44FN and a molecular weight of 461.71 g/mol. Its IUPAC name is 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine.

Molecular Properties

Compound Name3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine
PubChem CID166689104
Molecular FormulaC32H44FN
Molecular Weight461.71 g/mol
Exact Mass461.35
IUPAC Name3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine
SMILESC=C/C=C(/C)C(C)CC1C(=C)C1CCC1(CCC)C(C(=C)/C=C/C2C=CC(F)=CC2)=C1N(C)C
InChIInChI=1S/C32H44FN/c1-9-11-22(3)24(5)21-29-25(6)28(29)18-20-32(19-10-2)30(31(32)34(7)8)23(4)12-13-26-14-16-27(33)17-15-26/h9,11-14,16-17,24,26,28-29H,1,4,6,10,15,18-21H2,2-3,5,7-8H3/b13-12+,22-11-
InChIKeyBAFWATRHEALIFL-QPRPOWQXSA-N
XLogP8.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.71
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
N-[2-(4-fluoro-9,9-dimethylcyclononen-1-yl)ethyl]-N,3,5,5,6-pentamethyl-4-(3,7,8-trimethylnonan-2-yl)cyclohexa-1,3-dien-1-amine
CID 124035592
3-Fluoro-1,5-dimethyl-2-[3-[[2-(2-methylbutyl)cyclopropyl]methyl]pent-1-en-2-yl]-4-methylidenepyridine
CID 134377565
1-cyclopropyl-N-methyl-N-[2-[2-[5-[(2E,4Z)-3-prop-1-en-2-ylhepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-yl]-1,3,4,5-tetrahydroinden-2-yl]ethyl]ethenamine
CID 126648035
2-(1-but-1-enyl-2-methyl-2-propylcyclopropyl)-N,N-dimethyl-2,3-dihydronaphthalen-1-amine
CID 138744858
(4S)-N,N-dimethyl-4-(1-methylcyclopropyl)-2-[(E)-prop-1-enyl]cyclohexen-1-amine
CID 155331276
N-[(2E,4Z)-3-[(E)-but-2-en-2-yl]hepta-2,4,6-trienyl]-N-[4-(1-methylcyclopropyl)but-1-en-2-yl]-6-methylidene-2-prop-1-en-2-yloctan-1-amine
CID 166977227

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine?
The IUPAC name of 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine (CID 166689104) is 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine.
What is the SMILES notation for 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine?
The canonical SMILES for 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine is C=C/C=C(/C)C(C)CC1C(=C)C1CCC1(CCC)C(C(=C)/C=C/C2C=CC(F)=CC2)=C1N(C)C.
What is the InChIKey of 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine?
The InChIKey is BAFWATRHEALIFL-QPRPOWQXSA-N. The full InChI is InChI=1S/C32H44FN/c1-9-11-22(3)24(5)21-29-25(6)28(29)18-20-32(19-10-2)30(31(32)34(7)8)23(4)12-13-26-14-16-27(33)17-15-26/h9,11-14,16-17,24,26,28-29H,1,4,6,10,15,18-21H2,2-3,5,7-8H3/b13-12+,22-11-.
What are the key properties of 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine?
3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine has a molecular weight of 461.71 g/mol, XLogP of 8.89, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(3Z)-2,3-dimethylhexa-3,5-dienyl]-3-methylidenecyclopropyl]ethyl]-2-[(3E)-4-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dien-2-yl]-N,N-dimethyl-3-propylcyclopropen-1-amine is sourced from PubChem (CID 166689104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).