4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine

C35H46N2 — CID 88968734

IUPAC4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine
SMILESCC/C(=C\C=C(C)C)N(C1=CCC(N(C2=CCC(C)C=C2)C2=CC=C(C)CC2)C=C1)C1C=CC(C)=CC1
InChIInChI=1S/C35H46N2/c1-7-30(15-8-26(2)3)36(31-16-9-27(4)10-17-31)34-22-24-35(25-23-34)37(32-18-11-28(5)12-19-32)33-20-13-29(6)14-21-33/h8-11,13,15-16,18-20,22-24,28,31,35H,7,12,14,17,21,25H2,1-6H3/b30-15+
InChIKeyPQJWZXWNZHXHDJ-FJEPWZHXSA-N
MW494.77 g/mol
LogP9.44
Rot. Bonds8

About 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine

4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine (PubChem CID 88968734) has the molecular formula C35H46N2 and a molecular weight of 494.77 g/mol. Its IUPAC name is 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine
PubChem CID88968734
Molecular FormulaC35H46N2
Molecular Weight494.77 g/mol
Exact Mass494.37
IUPAC Name4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine
SMILESCC/C(=C\C=C(C)C)N(C1=CCC(N(C2=CCC(C)C=C2)C2=CC=C(C)CC2)C=C1)C1C=CC(C)=CC1
InChIInChI=1S/C35H46N2/c1-7-30(15-8-26(2)3)36(31-16-9-27(4)10-17-31)34-22-24-35(25-23-34)37(32-18-11-28(5)12-19-32)33-20-13-29(6)14-21-33/h8-11,13,15-16,18-20,22-24,28,31,35H,7,12,14,17,21,25H2,1-6H3/b30-15+
InChIKeyPQJWZXWNZHXHDJ-FJEPWZHXSA-N
XLogP9.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine (CID 88968734) is 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine is CC/C(=C\C=C(C)C)N(C1=CCC(N(C2=CCC(C)C=C2)C2=CC=C(C)CC2)C=C1)C1C=CC(C)=CC1.
What is the InChIKey of 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is PQJWZXWNZHXHDJ-FJEPWZHXSA-N. The full InChI is InChI=1S/C35H46N2/c1-7-30(15-8-26(2)3)36(31-16-9-27(4)10-17-31)34-22-24-35(25-23-34)37(32-18-11-28(5)12-19-32)33-20-13-29(6)14-21-33/h8-11,13,15-16,18-20,22-24,28,31,35H,7,12,14,17,21,25H2,1-6H3/b30-15+.
What are the key properties of 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine?
4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 494.77 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylcyclohexa-1,3-dien-1-yl)-4-N-(4-methylcyclohexa-1,5-dien-1-yl)-1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[(3E)-6-methylhepta-3,5-dien-3-yl]cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 88968734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).