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

C33H43N — CID 126648035

IUPAC1-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
SMILESC=C/C=C\C(C(=C)C)=C(\C)C1=CC(C2(CCN(C)C(=C)C3CC3)CC3=C(CCC=C3)C2)=CCC1
InChIInChI=1S/C33H43N/c1-7-8-16-32(24(2)3)25(4)28-14-11-15-31(21-28)33(19-20-34(6)26(5)27-17-18-27)22-29-12-9-10-13-30(29)23-33/h7-9,12,15-16,21,27H,1-2,5,10-11,13-14,17-20,22-23H2,3-4,6H3/b16-8-,32-25+
InChIKeyKACFNBWRFHEQDM-WRJHTSDYSA-N
MW453.71 g/mol
LogP8.94
Rot. Bonds10

About 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

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 (PubChem CID 126648035) has the molecular formula C33H43N and a molecular weight of 453.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID126648035
Molecular FormulaC33H43N
Molecular Weight453.71 g/mol
Exact Mass453.34
IUPAC Name1-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
SMILESC=C/C=C\C(C(=C)C)=C(\C)C1=CC(C2(CCN(C)C(=C)C3CC3)CC3=C(CCC=C3)C2)=CCC1
InChIInChI=1S/C33H43N/c1-7-8-16-32(24(2)3)25(4)28-14-11-15-31(21-28)33(19-20-34(6)26(5)27-17-18-27)22-29-12-9-10-13-30(29)23-33/h7-9,12,15-16,21,27H,1-2,5,10-11,13-14,17-20,22-23H2,3-4,6H3/b16-8-,32-25+
InChIKeyKACFNBWRFHEQDM-WRJHTSDYSA-N
XLogP8.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
2-methyl-N-[[2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropyl]methyl]-N-prop-1-en-2-ylpropan-1-amine
CID 68302060
N-[[2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropyl]methyl]-N-prop-2-enylprop-1-en-2-amine
CID 68302117
N-[(2-cyclohex-3-en-1-ylcyclopropyl)methyl]-3,3-dimethyl-N-(2-methylpropyl)but-1-en-2-amine
CID 68302401
N-butyl-N-[(2-cyclohex-3-en-1-ylcyclopropyl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 68302402
N-[[2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropyl]methyl]-N-prop-1-en-2-ylpropan-1-amine
CID 68302419
N-[[2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropyl]methyl]-N-prop-1-en-2-ylbutan-1-amine
CID 68302558
(2S)-1-[(2E)-2-ethylidene-1,3,3-trimethyl-4,5-dihydro-1H-inden-5-yl]-2-pent-4-enyl-2,3,4,5-tetrahydroindole
CID 68307479
4-methyl-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]-N-prop-2-enylpenta-1,3-dien-2-amine
CID 88928101
(3E)-N-butyl-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]penta-1,3-dien-2-amine
CID 88928204
(3E)-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88928205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C(C(=C)C)=C(\C)C1=CC(C2(CCN(C)C(=C)C3CC3)CC3=C(CCC=C3)C2)=CCC1.
What is the InChIKey of 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?
The InChIKey is KACFNBWRFHEQDM-WRJHTSDYSA-N. The full InChI is InChI=1S/C33H43N/c1-7-8-16-32(24(2)3)25(4)28-14-11-15-31(21-28)33(19-20-34(6)26(5)27-17-18-27)22-29-12-9-10-13-30(29)23-33/h7-9,12,15-16,21,27H,1-2,5,10-11,13-14,17-20,22-23H2,3-4,6H3/b16-8-,32-25+.
What are the key properties of 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?
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 has a molecular weight of 453.71 g/mol, XLogP of 8.94, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126648035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).