4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine

C17H27N3 — CID 163435351

IUPAC4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine
SMILES[H]/N=C1\CC(N)=CC=C1N(C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H27N3/c1-13(2)6-5-7-14(3)10-11-20(4)17-9-8-15(18)12-16(17)19/h6,8-10,19H,5,7,11-12,18H2,1-4H3/b14-10+,19-16+
InChIKeyIZBOFXCTIHSJCO-RKSAEPNISA-N
MW273.42 g/mol
LogP3.76
Rot. Bonds6

About 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine

4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine (PubChem CID 163435351) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine
PubChem CID163435351
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine
SMILES[H]/N=C1\CC(N)=CC=C1N(C)C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H27N3/c1-13(2)6-5-7-14(3)10-11-20(4)17-9-8-15(18)12-16(17)19/h6,8-10,19H,5,7,11-12,18H2,1-4H3/b14-10+,19-16+
InChIKeyIZBOFXCTIHSJCO-RKSAEPNISA-N
XLogP3.76
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
CID 137465240
6-Ethyl-3-imino-5-methyl-3,5-dihydrophenanthridin-8-amine--hydrogen bromide (1/1)
CID 138399966
N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine
CID 135020789
N-methyl-2-[(2E)-2-(3-methylbut-2-enylidene)indol-3-yl]ethanamine
CID 139247713
4-diazo-N,N-diethyl-5-methylcyclohexa-1,5-dien-1-amine
CID 19805268
4-diazo-N,N-diethyl-6-methylcyclohexa-1,5-dien-1-amine
CID 54045951
(3E)-N-(2-iminopropyl)-N,3-dimethyl-5-methylidenehepta-1,3-dien-2-amine
CID 88556027
5,6-diimino-1-N,1-N,3-N,3-N-tetramethylcyclohexa-1,3-diene-1,3-diamine
CID 89326013
1-(2-Ethylidene-1,6-dimethyl-4-pyridinyl)ethanimine
CID 91121995
N,5,6-trimethyl-1-[(3-methylcyclohepta-1,4,6-trien-1-yl)methyl]-2,3-dihydropyridin-4-imine
CID 91314131
[4-Ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium
CID 91589718
(4E)-N-ethyl-7-imino-4-methyl-N-propylocta-2,4-dien-3-amine
CID 123197646

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine (CID 163435351) is 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine is [H]/N=C1\CC(N)=CC=C1N(C)C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The InChIKey is IZBOFXCTIHSJCO-RKSAEPNISA-N. The full InChI is InChI=1S/C17H27N3/c1-13(2)6-5-7-14(3)10-11-20(4)17-9-8-15(18)12-16(17)19/h6,8-10,19H,5,7,11-12,18H2,1-4H3/b14-10+,19-16+.
What are the key properties of 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine has a molecular weight of 273.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 163435351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).