(3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine

C27H45N3 — CID 174024926

IUPAC(3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine
SMILESC=C(NC1CCCCCC1)C(/C=C(\C=C/CC)C(N)=C(C)/C(C)=N/C)=C(/C)CCC
InChIInChI=1S/C27H45N3/c1-8-10-16-24(27(28)21(4)22(5)29-7)19-26(20(3)15-9-2)23(6)30-25-17-13-11-12-14-18-25/h10,16,19,25,30H,6,8-9,11-15,17-18,28H2,1-5,7H3/b16-10-,24-19+,26-20-,27-21?,29-22+
InChIKeySGXYFZWQUDHSHI-JXVJNJHVSA-N
MW411.68 g/mol
LogP7.15
Rot. Bonds10

About (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine

(3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine (PubChem CID 174024926) has the molecular formula C27H45N3 and a molecular weight of 411.68 g/mol. Its IUPAC name is (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine.

Molecular Properties

Compound Name(3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine
PubChem CID174024926
Molecular FormulaC27H45N3
Molecular Weight411.68 g/mol
Exact Mass411.36
IUPAC Name(3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine
SMILESC=C(NC1CCCCCC1)C(/C=C(\C=C/CC)C(N)=C(C)/C(C)=N/C)=C(/C)CCC
InChIInChI=1S/C27H45N3/c1-8-10-16-24(27(28)21(4)22(5)29-7)19-26(20(3)15-9-2)23(6)30-25-17-13-11-12-14-18-25/h10,16,19,25,30H,6,8-9,11-15,17-18,28H2,1-5,7H3/b16-10-,24-19+,26-20-,27-21?,29-22+
InChIKeySGXYFZWQUDHSHI-JXVJNJHVSA-N
XLogP7.15
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine?
The IUPAC name of (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine (CID 174024926) is (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine.
What is the SMILES notation for (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine?
The canonical SMILES for (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine is C=C(NC1CCCCCC1)C(/C=C(\C=C/CC)C(N)=C(C)/C(C)=N/C)=C(/C)CCC.
What is the InChIKey of (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine?
The InChIKey is SGXYFZWQUDHSHI-JXVJNJHVSA-N. The full InChI is InChI=1S/C27H45N3/c1-8-10-16-24(27(28)21(4)22(5)29-7)19-26(20(3)15-9-2)23(6)30-25-17-13-11-12-14-18-25/h10,16,19,25,30H,6,8-9,11-15,17-18,28H2,1-5,7H3/b16-10-,24-19+,26-20-,27-21?,29-22+.
What are the key properties of (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine?
(3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine has a molecular weight of 411.68 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-5-[(Z)-but-1-enyl]-2-N-cycloheptyl-7-methyl-8-methylimino-3-pentan-2-ylidenenona-1,4,6-triene-2,6-diamine is sourced from PubChem (CID 174024926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).