N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine

C33H64N4 — CID 91514453

IUPACN,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine
SMILESC=CC=CCCCCCCCCCCCN(CC/N=C(\C)CC(C)C)CCNCC/N=C(\C)CC(C)C
InChIInChI=1S/C33H64N4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37(27-24-36-33(7)29-31(4)5)26-23-34-21-22-35-32(6)28-30(2)3/h8-10,30-31,34H,1,11-29H2,2-7H3/b10-9?,35-32+,36-33+
InChIKeyAERDDGHMYNEXOC-VXCUDDCCSA-N
MW516.90 g/mol
LogP8.54
Rot. Bonds26

About N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine

N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine (PubChem CID 91514453) has the molecular formula C33H64N4 and a molecular weight of 516.90 g/mol. Its IUPAC name is N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine
PubChem CID91514453
Molecular FormulaC33H64N4
Molecular Weight516.90 g/mol
Exact Mass516.51
IUPAC NameN,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine
SMILESC=CC=CCCCCCCCCCCCN(CC/N=C(\C)CC(C)C)CCNCC/N=C(\C)CC(C)C
InChIInChI=1S/C33H64N4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37(27-24-36-33(7)29-31(4)5)26-23-34-21-22-35-32(6)28-30(2)3/h8-10,30-31,34H,1,11-29H2,2-7H3/b10-9?,35-32+,36-33+
InChIKeyAERDDGHMYNEXOC-VXCUDDCCSA-N
XLogP8.54
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,23,26,29-Tetrazabicyclo[19.9.3]tritriaconta-1,21(33),31-triene
CID 69790671
ethane;ethene;(5Z)-2-ethenyl-3-ethyl-N-methyl-5-[(Z)-5-methyl-4-methylidenehex-2-enylidene]cyclohex-2-en-1-imine;heptane;N-methylbutan-1-amine;propane
CID 142047009
2,5-dimethyltetradec-1-ene;N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine;methane;nonane
CID 155596747
(5E,7Z)-7-cyclopropyl-6-(C,N-dimethylcarbonimidoyl)-4-methylidene-N-(2-methylpropyl)-5-prop-1-en-2-yldeca-5,7,9-trien-1-amine
CID 169680075
1-[1-(Azonan-5-yl)penta-2,4-dienylidene]azonan-1-ium
CID 20981530
N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine
CID 155596748

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine?
The IUPAC name of N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine (CID 91514453) is N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine?
The canonical SMILES for N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine is C=CC=CCCCCCCCCCCCN(CC/N=C(\C)CC(C)C)CCNCC/N=C(\C)CC(C)C.
What is the InChIKey of N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine?
The InChIKey is AERDDGHMYNEXOC-VXCUDDCCSA-N. The full InChI is InChI=1S/C33H64N4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37(27-24-36-33(7)29-31(4)5)26-23-34-21-22-35-32(6)28-30(2)3/h8-10,30-31,34H,1,11-29H2,2-7H3/b10-9?,35-32+,36-33+.
What are the key properties of N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine?
N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine has a molecular weight of 516.90 g/mol, XLogP of 8.54, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(4-methylpentan-2-ylideneamino)ethyl]-N'-pentadeca-12,14-dienylethane-1,2-diamine is sourced from PubChem (CID 91514453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).