ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane

C40H86N2 — CID 172566619

IUPACethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane
SMILESC=C(CCCCCCC)C(=N\C)/C(=C/CCN(C)CCC)CC.C=CCCCCC.CC.CC.CC.CCCCCC
InChIInChI=1S/C21H40N2.C7H14.C6H14.3C2H6/c1-7-10-11-12-13-15-19(4)21(22-5)20(9-3)16-14-18-23(6)17-8-2;1-3-5-7-6-4-2;1-3-5-6-4-2;3*1-2/h16H,4,7-15,17-18H2,1-3,5-6H3;3H,1,4-7H2,2H3;3-6H2,1-2H3;3*1-2H3/b20-16+,22-21+;;;;;
InChIKeyJDGPQYGGEDRHRL-PKJIPIDESA-N
MW595.14 g/mol
LogP14.46
Rot. Bonds21

About ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane

ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane (PubChem CID 172566619) has the molecular formula C40H86N2 and a molecular weight of 595.14 g/mol. Its IUPAC name is ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane.

Molecular Properties

Compound Nameethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane
PubChem CID172566619
Molecular FormulaC40H86N2
Molecular Weight595.14 g/mol
Exact Mass594.68
IUPAC Nameethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane
SMILESC=C(CCCCCCC)C(=N\C)/C(=C/CCN(C)CCC)CC.C=CCCCCC.CC.CC.CC.CCCCCC
InChIInChI=1S/C21H40N2.C7H14.C6H14.3C2H6/c1-7-10-11-12-13-15-19(4)21(22-5)20(9-3)16-14-18-23(6)17-8-2;1-3-5-7-6-4-2;1-3-5-6-4-2;3*1-2/h16H,4,7-15,17-18H2,1-3,5-6H3;3H,1,4-7H2,2H3;3-6H2,1-2H3;3*1-2H3/b20-16+,22-21+;;;;;
InChIKeyJDGPQYGGEDRHRL-PKJIPIDESA-N
XLogP14.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine
CID 58069680
N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine
CID 139353526
1-(1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)propane-1,2-diimine;ethane;heptane;undec-1-ene
CID 172567503
(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine
CID 172566620

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane?
The IUPAC name of ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane (CID 172566619) is ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane.
What is the SMILES notation for ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane?
The canonical SMILES for ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane is C=C(CCCCCCC)C(=N\C)/C(=C/CCN(C)CCC)CC.C=CCCCCC.CC.CC.CC.CCCCCC.
What is the InChIKey of ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane?
The InChIKey is JDGPQYGGEDRHRL-PKJIPIDESA-N. The full InChI is InChI=1S/C21H40N2.C7H14.C6H14.3C2H6/c1-7-10-11-12-13-15-19(4)21(22-5)20(9-3)16-14-18-23(6)17-8-2;1-3-5-7-6-4-2;1-3-5-6-4-2;3*1-2/h16H,4,7-15,17-18H2,1-3,5-6H3;3H,1,4-7H2,2H3;3-6H2,1-2H3;3*1-2H3/b20-16+,22-21+;;;;;.
What are the key properties of ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane?
ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane has a molecular weight of 595.14 g/mol, XLogP of 14.46, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-ethyl-N-methyl-6-methylidene-5-methylimino-N-propyltridec-3-en-1-amine;hept-1-ene;hexane is sourced from PubChem (CID 172566619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).