(3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine

C25H43N3 — CID 142897760

IUPAC(3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine
SMILESC=C(C)/C(=C\C(NC)C(/C=C\C)=C/C(C)C)C(=C)NCCNC1CCCCC1
InChIInChI=1S/C25H43N3/c1-8-12-22(17-19(2)3)25(26-7)18-24(20(4)5)21(6)27-15-16-28-23-13-10-9-11-14-23/h8,12,17-19,23,25-28H,4,6,9-11,13-16H2,1-3,5,7H3/b12-8-,22-17+,24-18+
InChIKeyIYCHPCNSNLZEFT-XPXAEMLGSA-N
MW385.64 g/mol
LogP5.26
Rot. Bonds12

About (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine

(3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine (PubChem CID 142897760) has the molecular formula C25H43N3 and a molecular weight of 385.64 g/mol. Its IUPAC name is (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine.

Molecular Properties

Compound Name(3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine
PubChem CID142897760
Molecular FormulaC25H43N3
Molecular Weight385.64 g/mol
Exact Mass385.35
IUPAC Name(3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine
SMILESC=C(C)/C(=C\C(NC)C(/C=C\C)=C/C(C)C)C(=C)NCCNC1CCCCC1
InChIInChI=1S/C25H43N3/c1-8-12-22(17-19(2)3)25(26-7)18-24(20(4)5)21(6)27-15-16-28-23-13-10-9-11-14-23/h8,12,17-19,23,25-28H,4,6,9-11,13-16H2,1-3,5,7H3/b12-8-,22-17+,24-18+
InChIKeyIYCHPCNSNLZEFT-XPXAEMLGSA-N
XLogP5.26
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine?
The IUPAC name of (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine (CID 142897760) is (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine.
What is the SMILES notation for (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine?
The canonical SMILES for (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine is C=C(C)/C(=C\C(NC)C(/C=C\C)=C/C(C)C)C(=C)NCCNC1CCCCC1.
What is the InChIKey of (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine?
The InChIKey is IYCHPCNSNLZEFT-XPXAEMLGSA-N. The full InChI is InChI=1S/C25H43N3/c1-8-12-22(17-19(2)3)25(26-7)18-24(20(4)5)21(6)27-15-16-28-23-13-10-9-11-14-23/h8,12,17-19,23,25-28H,4,6,9-11,13-16H2,1-3,5,7H3/b12-8-,22-17+,24-18+.
What are the key properties of (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine?
(3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine has a molecular weight of 385.64 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-2-N-[2-(cyclohexylamino)ethyl]-5-N,8-dimethyl-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-1,3,6-triene-2,5-diamine is sourced from PubChem (CID 142897760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).