N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine

C35H59N3 — CID 139543865

IUPACN'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine
SMILESC=C(CCC(C)(C)CCC(C)(C)C(=C)C)NCCCCCCNC(=C/C)/C(=C\C)/N=C1\CC=CC=C1CC
InChIInChI=1S/C35H59N3/c1-11-30-20-16-17-21-33(30)38-32(13-3)31(12-2)37-27-19-15-14-18-26-36-29(6)22-23-34(7,8)24-25-35(9,10)28(4)5/h12-13,16-17,20,36-37H,4,6,11,14-15,18-19,21-27H2,1-3,5,7-10H3/b31-12+,32-13+,38-33+
InChIKeyVQTDSINWPPBCIN-BMMPTUNUSA-N
MW521.88 g/mol
LogP9.97
Rot. Bonds19

About N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine

N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine (PubChem CID 139543865) has the molecular formula C35H59N3 and a molecular weight of 521.88 g/mol. Its IUPAC name is N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine
PubChem CID139543865
Molecular FormulaC35H59N3
Molecular Weight521.88 g/mol
Exact Mass521.47
IUPAC NameN'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine
SMILESC=C(CCC(C)(C)CCC(C)(C)C(=C)C)NCCCCCCNC(=C/C)/C(=C\C)/N=C1\CC=CC=C1CC
InChIInChI=1S/C35H59N3/c1-11-30-20-16-17-21-33(30)38-32(13-3)31(12-2)37-27-19-15-14-18-26-36-29(6)22-23-34(7,8)24-25-35(9,10)28(4)5/h12-13,16-17,20,36-37H,4,6,11,14-15,18-19,21-27H2,1-3,5,7-10H3/b31-12+,32-13+,38-33+
InChIKeyVQTDSINWPPBCIN-BMMPTUNUSA-N
XLogP9.97
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.88
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine?
The IUPAC name of N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine (CID 139543865) is N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine.
What is the SMILES notation for N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine?
The canonical SMILES for N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine is C=C(CCC(C)(C)CCC(C)(C)C(=C)C)NCCCCCCNC(=C/C)/C(=C\C)/N=C1\CC=CC=C1CC.
What is the InChIKey of N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine?
The InChIKey is VQTDSINWPPBCIN-BMMPTUNUSA-N. The full InChI is InChI=1S/C35H59N3/c1-11-30-20-16-17-21-33(30)38-32(13-3)31(12-2)37-27-19-15-14-18-26-36-29(6)22-23-34(7,8)24-25-35(9,10)28(4)5/h12-13,16-17,20,36-37H,4,6,11,14-15,18-19,21-27H2,1-3,5,7-10H3/b31-12+,32-13+,38-33+.
What are the key properties of N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine?
N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine has a molecular weight of 521.88 g/mol, XLogP of 9.97, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine is sourced from PubChem (CID 139543865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).