N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine

C21H32N2 — CID 170199714

IUPACN-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine
SMILESC=C(/N=C(\C)C(/N=C/CCCCCC)=C(C)C)C1=CCCC=C1
InChIInChI=1S/C21H32N2/c1-6-7-8-9-13-16-22-21(17(2)3)19(5)23-18(4)20-14-11-10-12-15-20/h11,14-16H,4,6-10,12-13H2,1-3,5H3/b22-16+,23-19+
InChIKeyMXJXBIMDMWGROX-SZAMPSRSSA-N
MW312.50 g/mol
LogP6.57
Rot. Bonds9

About N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine

N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine (PubChem CID 170199714) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine.

Molecular Properties

Compound NameN-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine
PubChem CID170199714
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC NameN-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine
SMILESC=C(/N=C(\C)C(/N=C/CCCCCC)=C(C)C)C1=CCCC=C1
InChIInChI=1S/C21H32N2/c1-6-7-8-9-13-16-22-21(17(2)3)19(5)23-18(4)20-14-11-10-12-15-20/h11,14-16H,4,6-10,12-13H2,1-3,5H3/b22-16+,23-19+
InChIKeyMXJXBIMDMWGROX-SZAMPSRSSA-N
XLogP6.57
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.57
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine?
The IUPAC name of N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine (CID 170199714) is N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine.
What is the SMILES notation for N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine?
The canonical SMILES for N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine is C=C(/N=C(\C)C(/N=C/CCCCCC)=C(C)C)C1=CCCC=C1.
What is the InChIKey of N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine?
The InChIKey is MXJXBIMDMWGROX-SZAMPSRSSA-N. The full InChI is InChI=1S/C21H32N2/c1-6-7-8-9-13-16-22-21(17(2)3)19(5)23-18(4)20-14-11-10-12-15-20/h11,14-16H,4,6-10,12-13H2,1-3,5H3/b22-16+,23-19+.
What are the key properties of N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine?
N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine has a molecular weight of 312.50 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclohexa-1,5-dien-1-ylethenylimino)-2-methylpent-2-en-3-yl]heptan-1-imine is sourced from PubChem (CID 170199714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).