(1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine

C23H40N2 — CID 129215273

IUPAC(1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine
SMILESC=C(C)N(C/C=C\C)CCC/C=C(\C=C(/C=C/NC)C(C)C)C(C)C
InChIInChI=1S/C23H40N2/c1-9-10-16-25(21(6)7)17-12-11-13-22(19(2)3)18-23(20(4)5)14-15-24-8/h9-10,13-15,18-20,24H,6,11-12,16-17H2,1-5,7-8H3/b10-9-,15-14+,22-13+,23-18+
InChIKeyBQJMZBHITWVINU-DVJKPRROSA-N
MW344.59 g/mol
LogP6.08
Rot. Bonds12

About (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine

(1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine (PubChem CID 129215273) has the molecular formula C23H40N2 and a molecular weight of 344.59 g/mol. Its IUPAC name is (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine.

Molecular Properties

Compound Name(1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine
PubChem CID129215273
Molecular FormulaC23H40N2
Molecular Weight344.59 g/mol
Exact Mass344.32
IUPAC Name(1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine
SMILESC=C(C)N(C/C=C\C)CCC/C=C(\C=C(/C=C/NC)C(C)C)C(C)C
InChIInChI=1S/C23H40N2/c1-9-10-16-25(21(6)7)17-12-11-13-22(19(2)3)18-23(20(4)5)14-15-24-8/h9-10,13-15,18-20,24H,6,11-12,16-17H2,1-5,7-8H3/b10-9-,15-14+,22-13+,23-18+
InChIKeyBQJMZBHITWVINU-DVJKPRROSA-N
XLogP6.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine?
The IUPAC name of (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine (CID 129215273) is (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine.
What is the SMILES notation for (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine?
The canonical SMILES for (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine is C=C(C)N(C/C=C\C)CCC/C=C(\C=C(/C=C/NC)C(C)C)C(C)C.
What is the InChIKey of (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine?
The InChIKey is BQJMZBHITWVINU-DVJKPRROSA-N. The full InChI is InChI=1S/C23H40N2/c1-9-10-16-25(21(6)7)17-12-11-13-22(19(2)3)18-23(20(4)5)14-15-24-8/h9-10,13-15,18-20,24H,6,11-12,16-17H2,1-5,7-8H3/b10-9-,15-14+,22-13+,23-18+.
What are the key properties of (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine?
(1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine has a molecular weight of 344.59 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z)-N'-[(Z)-but-2-enyl]-N-methyl-3,5-di(propan-2-yl)-N'-prop-1-en-2-ylnona-1,3,5-triene-1,9-diamine is sourced from PubChem (CID 129215273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).