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

C31H49N — CID 166977227

IUPACN-[(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
SMILESC=C/C=C\C(=C/CN(CC(CCCC(=C)CC)C(=C)C)C(=C)CCC1(C)CC1)\C(C)=C\C
InChIInChI=1S/C31H49N/c1-10-13-16-29(27(7)12-3)19-23-32(28(8)18-20-31(9)21-22-31)24-30(25(4)5)17-14-15-26(6)11-2/h10,12-13,16,19,30H,1,4,6,8,11,14-15,17-18,20-24H2,2-3,5,7,9H3/b16-13-,27-12+,29-19+
InChIKeyNTFKRRGYDYULQA-MIKCAWEOSA-N
MW435.74 g/mol
LogP9.35
Rot. Bonds17

About 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

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 (PubChem CID 166977227) has the molecular formula C31H49N and a molecular weight of 435.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166977227
Molecular FormulaC31H49N
Molecular Weight435.74 g/mol
Exact Mass435.39
IUPAC NameN-[(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
SMILESC=C/C=C\C(=C/CN(CC(CCCC(=C)CC)C(=C)C)C(=C)CCC1(C)CC1)\C(C)=C\C
InChIInChI=1S/C31H49N/c1-10-13-16-29(27(7)12-3)19-23-32(28(8)18-20-31(9)21-22-31)24-30(25(4)5)17-14-15-26(6)11-2/h10,12-13,16,19,30H,1,4,6,8,11,14-15,17-18,20-24H2,2-3,5,7,9H3/b16-13-,27-12+,29-19+
InChIKeyNTFKRRGYDYULQA-MIKCAWEOSA-N
XLogP9.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 59.35
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 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 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
1-[(E,2E)-4-cyclopropyl-7-fluoro-7-methyl-2-[(E)-pent-3-en-2-ylidene]dec-3-enyl]-3-ethyl-3-(2-methylprop-2-enyl)azetidine
CID 129143138
(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
(3Z,6Z)-N-[(4,4-dimethylcyclohex-2-en-1-yl)methyl]-N-ethyl-3-[(Z)-1-fluoro-3-methyl-2-methylidenepent-3-enylidene]-4-methylnona-1,6,8-trien-2-amine
CID 132124064
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
(3Z)-N-[(Z)-2-(1-fluoroethenyl)but-2-enyl]-N,4,5-trimethyl-3-prop-1-en-2-yldeca-1,3-dien-2-amine
CID 166907484
1-butyl-4-tert-butyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2H-pyridine
CID 14078331
6-(2,4-Ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
CID 18341883
3-[[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-1-methyl-2H-pyridine
CID 54493781
heptyl-dimethyl-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]azanium iodide
CID 68132063
Heptyl-dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]azanium iodide
CID 68132065
N-(cyclopropylmethyl)-3,3-dimethyl-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]but-1-en-2-amine
CID 68302037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C(=C/CN(CC(CCCC(=C)CC)C(=C)C)C(=C)CCC1(C)CC1)\C(C)=C\C.
What is the InChIKey of 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?
The InChIKey is NTFKRRGYDYULQA-MIKCAWEOSA-N. The full InChI is InChI=1S/C31H49N/c1-10-13-16-29(27(7)12-3)19-23-32(28(8)18-20-31(9)21-22-31)24-30(25(4)5)17-14-15-26(6)11-2/h10,12-13,16,19,30H,1,4,6,8,11,14-15,17-18,20-24H2,2-3,5,7,9H3/b16-13-,27-12+,29-19+.
What are the key properties of 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?
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 has a molecular weight of 435.74 g/mol, XLogP of 9.35, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166977227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).