ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine

C66H136N2 — CID 176996142

IUPACethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine
SMILESCC.CCCCCCCCC1CC1CCCCCCCC(CCCCCCCC)N(C)CCC.CCCCCCCCC1CC1CCCCCCCC(CCCCCCCC)N(C)CCC(C)C
InChIInChI=1S/C33H67N.C31H63N.C2H6/c1-6-8-10-12-15-19-23-31-29-32(31)24-20-16-14-18-22-26-33(34(5)28-27-30(3)4)25-21-17-13-11-9-7-2;1-5-8-10-12-15-19-23-29-28-30(29)24-20-16-14-18-22-26-31(32(4)27-7-3)25-21-17-13-11-9-6-2;1-2/h30-33H,6-29H2,1-5H3;29-31H,5-28H2,1-4H3;1-2H3
InChIKeyUUEDQVWEFYQKTH-UHFFFAOYSA-N
MW957.83 g/mol
LogP22.79
Rot. Bonds51

About ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine

ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine (PubChem CID 176996142) has the molecular formula C66H136N2 and a molecular weight of 957.83 g/mol. Its IUPAC name is ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine.

Molecular Properties

Compound Nameethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine
PubChem CID176996142
Molecular FormulaC66H136N2
Molecular Weight957.83 g/mol
Exact Mass957.07
IUPAC Nameethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine
SMILESCC.CCCCCCCCC1CC1CCCCCCCC(CCCCCCCC)N(C)CCC.CCCCCCCCC1CC1CCCCCCCC(CCCCCCCC)N(C)CCC(C)C
InChIInChI=1S/C33H67N.C31H63N.C2H6/c1-6-8-10-12-15-19-23-31-29-32(31)24-20-16-14-18-22-26-33(34(5)28-27-30(3)4)25-21-17-13-11-9-7-2;1-5-8-10-12-15-19-23-29-28-30(29)24-20-16-14-18-22-26-31(32(4)27-7-3)25-21-17-13-11-9-6-2;1-2/h30-33H,6-29H2,1-5H3;29-31H,5-28H2,1-4H3;1-2H3
InChIKeyUUEDQVWEFYQKTH-UHFFFAOYSA-N
XLogP22.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.83
LogP ≤ 522.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine with MolForge

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Related Compounds

N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623
1-(2-dodecylcyclopropyl)-N,N-dimethyltetradecan-5-amine
CID 126711427
(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
CID 126566336
N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
CID 138529106
N-methyl-N-[2-[2-[methyl-[1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]hexadecan-8-yl]amino]ethyldisulfanyl]ethyl]-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]hexadecan-8-amine
CID 166036899
N-[2-[2-[ethyl(undecyl)amino]ethyldisulfanyl]ethyl]-N-methyl-1-(2-octylcyclopropyl)heptadecan-8-amine
CID 171659235
2-N-methyl-2-N-(3-methylbutyl)nonane-1,2-diamine
CID 55193416
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
1-[(1S,2S)-2-(cyclopropylmethyl)cyclopropyl]-N,N-dimethylnonadecan-10-amine
CID 142721086
9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine
CID 121245733
1-ethyl-2-(5-methylhexyl)cyclopropane
CID 123182568

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine?
The IUPAC name of ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine (CID 176996142) is ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine.
What is the SMILES notation for ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine?
The canonical SMILES for ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine is CC.CCCCCCCCC1CC1CCCCCCCC(CCCCCCCC)N(C)CCC.CCCCCCCCC1CC1CCCCCCCC(CCCCCCCC)N(C)CCC(C)C.
What is the InChIKey of ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine?
The InChIKey is UUEDQVWEFYQKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67N.C31H63N.C2H6/c1-6-8-10-12-15-19-23-31-29-32(31)24-20-16-14-18-22-26-33(34(5)28-27-30(3)4)25-21-17-13-11-9-7-2;1-5-8-10-12-15-19-23-29-28-30(29)24-20-16-14-18-22-26-31(32(4)27-7-3)25-21-17-13-11-9-6-2;1-2/h30-33H,6-29H2,1-5H3;29-31H,5-28H2,1-4H3;1-2H3.
What are the key properties of ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine?
ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine has a molecular weight of 957.83 g/mol, XLogP of 22.79, 51 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-(3-methylbutyl)-1-(2-octylcyclopropyl)hexadecan-8-amine;N-methyl-1-(2-octylcyclopropyl)-N-propylhexadecan-8-amine is sourced from PubChem (CID 176996142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).