ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine

C50H102N2 — CID 162689305

IUPACethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine
SMILESC=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)NCCCCC(N)C(=C)C.CC
InChIInChI=1S/C48H96N2.C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-47(4)50-45-42-41-44-48(49)46(2)3;1-2/h48,50H,2,4-45,49H2,1,3H3;1-2H3
InChIKeyOAIOIWFNSKVXQP-UHFFFAOYSA-N
MW731.38 g/mol
LogP17.64
Rot. Bonds44

About ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine

ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine (PubChem CID 162689305) has the molecular formula C50H102N2 and a molecular weight of 731.38 g/mol. Its IUPAC name is ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine.

Molecular Properties

Compound Nameethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine
PubChem CID162689305
Molecular FormulaC50H102N2
Molecular Weight731.38 g/mol
Exact Mass730.80
IUPAC Nameethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine
SMILESC=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)NCCCCC(N)C(=C)C.CC
InChIInChI=1S/C48H96N2.C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-47(4)50-45-42-41-44-48(49)46(2)3;1-2/h48,50H,2,4-45,49H2,1,3H3;1-2H3
InChIKeyOAIOIWFNSKVXQP-UHFFFAOYSA-N
XLogP17.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.38
LogP ≤ 517.64
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'}

Analyze ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine with MolForge

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Related Compounds

N-hexyloct-1-en-2-amine
CID 169110016
N-hept-1-en-2-yl-6-methylheptan-1-amine
CID 155148528
(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one
CID 163498407
N-butylhept-1-en-2-amine
CID 170620308
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine
CID 167073154
N-pent-4-enylnonadec-1-en-2-amine
CID 129262643
N-but-1-en-2-ylpentan-1-amine;ethane
CID 177233508
2-amino-N-hexylhexanamide
CID 60852762
N-(4-methylidenehexyl)hept-1-en-2-amine
CID 167138556
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine?
The IUPAC name of ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine (CID 162689305) is ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine.
What is the SMILES notation for ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine?
The canonical SMILES for ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine is C=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)NCCCCC(N)C(=C)C.CC.
What is the InChIKey of ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine?
The InChIKey is OAIOIWFNSKVXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N2.C2H6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-47(4)50-45-42-41-44-48(49)46(2)3;1-2/h48,50H,2,4-45,49H2,1,3H3;1-2H3.
What are the key properties of ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine?
ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine has a molecular weight of 731.38 g/mol, XLogP of 17.64, 44 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine is sourced from PubChem (CID 162689305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).