2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine

C34H56N2 — CID 89126718

IUPAC2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine
SMILESC=CCCC(CNCCCCC(CNC/C1=C/C=C\CC(C)CC1)CC1=CC=C(CC)CC1)C(=C)C
InChIInChI=1S/C34H56N2/c1-6-8-16-34(28(3)4)27-35-23-12-11-15-33(24-31-21-19-30(7-2)20-22-31)26-36-25-32-14-10-9-13-29(5)17-18-32/h6,9-10,14,19,21,29,33-36H,1,3,7-8,11-13,15-18,20,22-27H2,2,4-5H3/b10-9-,32-14+
InChIKeyUBHHQJRWMWLODD-WXYCLTOKSA-N
MW492.84 g/mol
LogP8.86
Rot. Bonds18

About 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine

2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine (PubChem CID 89126718) has the molecular formula C34H56N2 and a molecular weight of 492.84 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine.

Molecular Properties

Compound Name2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine
PubChem CID89126718
Molecular FormulaC34H56N2
Molecular Weight492.84 g/mol
Exact Mass492.44
IUPAC Name2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine
SMILESC=CCCC(CNCCCCC(CNC/C1=C/C=C\CC(C)CC1)CC1=CC=C(CC)CC1)C(=C)C
InChIInChI=1S/C34H56N2/c1-6-8-16-34(28(3)4)27-35-23-12-11-15-33(24-31-21-19-30(7-2)20-22-31)26-36-25-32-14-10-9-13-29(5)17-18-32/h6,9-10,14,19,21,29,33-36H,1,3,7-8,11-13,15-18,20,22-27H2,2,4-5H3/b10-9-,32-14+
InChIKeyUBHHQJRWMWLODD-WXYCLTOKSA-N
XLogP8.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine?
The IUPAC name of 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine (CID 89126718) is 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine.
What is the SMILES notation for 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine?
The canonical SMILES for 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine is C=CCCC(CNCCCCC(CNC/C1=C/C=C\CC(C)CC1)CC1=CC=C(CC)CC1)C(=C)C.
What is the InChIKey of 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine?
The InChIKey is UBHHQJRWMWLODD-WXYCLTOKSA-N. The full InChI is InChI=1S/C34H56N2/c1-6-8-16-34(28(3)4)27-35-23-12-11-15-33(24-31-21-19-30(7-2)20-22-31)26-36-25-32-14-10-9-13-29(5)17-18-32/h6,9-10,14,19,21,29,33-36H,1,3,7-8,11-13,15-18,20,22-27H2,2,4-5H3/b10-9-,32-14+.
What are the key properties of 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine?
2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine has a molecular weight of 492.84 g/mol, XLogP of 8.86, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine is sourced from PubChem (CID 89126718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).