(4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine

C22H34N2 — CID 129130433

IUPAC(4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine
SMILESC/C=C\C(C)=C/C=C/NC(C)C/C=C(N)\C=C/C(/C=C\C)=C/CC
InChIInChI=1S/C22H34N2/c1-6-10-19(4)13-9-18-24-20(5)14-16-22(23)17-15-21(11-7-2)12-8-3/h6-7,9-13,15-18,20,24H,8,14,23H2,1-5H3/b10-6-,11-7-,17-15-,18-9+,19-13-,21-12+,22-16+
InChIKeyYETFQQUFYWVPFZ-SIPAAWMCSA-N
MW326.53 g/mol
LogP5.70
Rot. Bonds10

About (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine

(4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine (PubChem CID 129130433) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine.

Molecular Properties

Compound Name(4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine
PubChem CID129130433
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name(4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine
SMILESC/C=C\C(C)=C/C=C/NC(C)C/C=C(N)\C=C/C(/C=C\C)=C/CC
InChIInChI=1S/C22H34N2/c1-6-10-19(4)13-9-18-24-20(5)14-16-22(23)17-15-21(11-7-2)12-8-3/h6-7,9-13,15-18,20,24H,8,14,23H2,1-5H3/b10-6-,11-7-,17-15-,18-9+,19-13-,21-12+,22-16+
InChIKeyYETFQQUFYWVPFZ-SIPAAWMCSA-N
XLogP5.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine?
The IUPAC name of (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine (CID 129130433) is (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine.
What is the SMILES notation for (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine?
The canonical SMILES for (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine is C/C=C\C(C)=C/C=C/NC(C)C/C=C(N)\C=C/C(/C=C\C)=C/CC.
What is the InChIKey of (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine?
The InChIKey is YETFQQUFYWVPFZ-SIPAAWMCSA-N. The full InChI is InChI=1S/C22H34N2/c1-6-10-19(4)13-9-18-24-20(5)14-16-22(23)17-15-21(11-7-2)12-8-3/h6-7,9-13,15-18,20,24H,8,14,23H2,1-5H3/b10-6-,11-7-,17-15-,18-9+,19-13-,21-12+,22-16+.
What are the key properties of (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine?
(4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine has a molecular weight of 326.53 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z,8E)-2-N-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]-8-[(Z)-prop-1-enyl]undeca-4,6,8-triene-2,5-diamine is sourced from PubChem (CID 129130433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).