ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane

C47H95N — CID 168962286

IUPACethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane
SMILESC=C.C=C(CCCCCCCN(CCCCC)CCCCCCCC)CCCC(CCCCC)CCCCC.CC1CCC(C)(C)C1C
InChIInChI=1S/C36H73N.C9H18.C2H4/c1-6-10-14-15-18-24-33-37(32-23-13-9-4)34-25-19-16-17-22-27-35(5)28-26-31-36(29-20-11-7-2)30-21-12-8-3;1-7-5-6-9(3,4)8(7)2;1-2/h36H,5-34H2,1-4H3;7-8H,5-6H2,1-4H3;1-2H2
InChIKeyHPBFTDAIJJMKDQ-UHFFFAOYSA-N
MW674.28 g/mol
LogP16.56
Rot. Bonds31

About ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane

ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane (PubChem CID 168962286) has the molecular formula C47H95N and a molecular weight of 674.28 g/mol. Its IUPAC name is ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane.

Molecular Properties

Compound Nameethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane
PubChem CID168962286
Molecular FormulaC47H95N
Molecular Weight674.28 g/mol
Exact Mass673.75
IUPAC Nameethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane
SMILESC=C.C=C(CCCCCCCN(CCCCC)CCCCCCCC)CCCC(CCCCC)CCCCC.CC1CCC(C)(C)C1C
InChIInChI=1S/C36H73N.C9H18.C2H4/c1-6-10-14-15-18-24-33-37(32-23-13-9-4)34-25-19-16-17-22-27-35(5)28-26-31-36(29-20-11-7-2)30-21-12-8-3;1-7-5-6-9(3,4)8(7)2;1-2/h36H,5-34H2,1-4H3;7-8H,5-6H2,1-4H3;1-2H2
InChIKeyHPBFTDAIJJMKDQ-UHFFFAOYSA-N
XLogP16.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.28
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane with MolForge

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Launch Full Analysis

Related Compounds

11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
CID 170077856
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine
CID 170071949
1,1,2,2,3-pentamethylcyclopentane;3-pentyloctyl 8-[4-hydroxybutyl(8-hydroxynon-8-enyl)amino]octanoate
CID 178033109
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
ethene;1-ethylbicyclo[2.2.2]octane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
CID 168962167
(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine
CID 156749378
ethene;9-methylheptadecane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
CID 142431893
14-ethyl-11-methylideneoctacosane
CID 142291477
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
ethene;methylcyclopentadecane;N-methyl-6-methylidene-N-octyloctadecan-1-amine
CID 154642832
N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine
CID 168924760

Frequently Asked Questions

What is the IUPAC name of ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane?
The IUPAC name of ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane (CID 168962286) is ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane.
What is the SMILES notation for ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane?
The canonical SMILES for ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane is C=C.C=C(CCCCCCCN(CCCCC)CCCCCCCC)CCCC(CCCCC)CCCCC.CC1CCC(C)(C)C1C.
What is the InChIKey of ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane?
The InChIKey is HPBFTDAIJJMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N.C9H18.C2H4/c1-6-10-14-15-18-24-33-37(32-23-13-9-4)34-25-19-16-17-22-27-35(5)28-26-31-36(29-20-11-7-2)30-21-12-8-3;1-7-5-6-9(3,4)8(7)2;1-2/h36H,5-34H2,1-4H3;7-8H,5-6H2,1-4H3;1-2H2.
What are the key properties of ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane?
ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane has a molecular weight of 674.28 g/mol, XLogP of 16.56, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane is sourced from PubChem (CID 168962286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).