(2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine

C38H68N4 — CID 134547116

IUPAC(2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine
SMILESC=CCN(CCN(CCCNCC)CC1=CCCC=C1)CC(C/C=C\C=C/C=C/CNCCCCC(C)(C)C)CCC
InChIInChI=1S/C38H68N4/c1-7-22-36(23-15-12-10-11-13-19-27-40-28-20-18-26-38(4,5)6)34-41(30-8-2)32-33-42(31-21-29-39-9-3)35-37-24-16-14-17-25-37/h8,10-13,15-16,19,24-25,36,39-40H,2,7,9,14,17-18,20-23,26-35H2,1,3-6H3/b11-10-,15-12-,19-13+
InChIKeyNEKWPBUECXUZMS-QBKMVBQXSA-N
MW580.99 g/mol
LogP8.33
Rot. Bonds26

About (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine

(2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine (PubChem CID 134547116) has the molecular formula C38H68N4 and a molecular weight of 580.99 g/mol. Its IUPAC name is (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine.

Molecular Properties

Compound Name(2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine
PubChem CID134547116
Molecular FormulaC38H68N4
Molecular Weight580.99 g/mol
Exact Mass580.54
IUPAC Name(2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine
SMILESC=CCN(CCN(CCCNCC)CC1=CCCC=C1)CC(C/C=C\C=C/C=C/CNCCCCC(C)(C)C)CCC
InChIInChI=1S/C38H68N4/c1-7-22-36(23-15-12-10-11-13-19-27-40-28-20-18-26-38(4,5)6)34-41(30-8-2)32-33-42(31-21-29-39-9-3)35-37-24-16-14-17-25-37/h8,10-13,15-16,19,24-25,36,39-40H,2,7,9,14,17-18,20-23,26-35H2,1,3-6H3/b11-10-,15-12-,19-13+
InChIKeyNEKWPBUECXUZMS-QBKMVBQXSA-N
XLogP8.33
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.99
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine?
The IUPAC name of (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine (CID 134547116) is (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine.
What is the SMILES notation for (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine?
The canonical SMILES for (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine is C=CCN(CCN(CCCNCC)CC1=CCCC=C1)CC(C/C=C\C=C/C=C/CNCCCCC(C)(C)C)CCC.
What is the InChIKey of (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine?
The InChIKey is NEKWPBUECXUZMS-QBKMVBQXSA-N. The full InChI is InChI=1S/C38H68N4/c1-7-22-36(23-15-12-10-11-13-19-27-40-28-20-18-26-38(4,5)6)34-41(30-8-2)32-33-42(31-21-29-39-9-3)35-37-24-16-14-17-25-37/h8,10-13,15-16,19,24-25,36,39-40H,2,7,9,14,17-18,20-23,26-35H2,1,3-6H3/b11-10-,15-12-,19-13+.
What are the key properties of (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine?
(2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine has a molecular weight of 580.99 g/mol, XLogP of 8.33, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine is sourced from PubChem (CID 134547116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).