N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine

C34H69N — CID 56944623

IUPACN,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
SMILESCCCCCCCCCC(CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCC)N(C)C
InChIInChI=1S/C34H69N/c1-5-7-9-11-16-21-25-29-34(35(3)4)30-26-22-18-15-13-14-17-20-24-28-33-31-32(33)27-23-19-12-10-8-6-2/h32-34H,5-31H2,1-4H3/t32-,33+,34?/m1/s1
InChIKeyFGGAMKCNRGGLKW-KQANOFOUSA-N
MW491.93 g/mol
LogP11.74
Rot. Bonds28

About N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine

N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine (PubChem CID 56944623) has the molecular formula C34H69N and a molecular weight of 491.93 g/mol. Its IUPAC name is N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine.

Molecular Properties

Compound NameN,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
PubChem CID56944623
Molecular FormulaC34H69N
Molecular Weight491.93 g/mol
Exact Mass491.54
IUPAC NameN,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
SMILESCCCCCCCCCC(CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCC)N(C)C
InChIInChI=1S/C34H69N/c1-5-7-9-11-16-21-25-29-34(35(3)4)30-26-22-18-15-13-14-17-20-24-28-33-31-32(33)27-23-19-12-10-8-6-2/h32-34H,5-31H2,1-4H3/t32-,33+,34?/m1/s1
InChIKeyFGGAMKCNRGGLKW-KQANOFOUSA-N
XLogP11.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
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
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine?
The IUPAC name of N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine (CID 56944623) is N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine.
What is the SMILES notation for N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine?
The canonical SMILES for N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine is CCCCCCCCCC(CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCC)N(C)C.
What is the InChIKey of N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine?
The InChIKey is FGGAMKCNRGGLKW-KQANOFOUSA-N. The full InChI is InChI=1S/C34H69N/c1-5-7-9-11-16-21-25-29-34(35(3)4)30-26-22-18-15-13-14-17-20-24-28-33-31-32(33)27-23-19-12-10-8-6-2/h32-34H,5-31H2,1-4H3/t32-,33+,34?/m1/s1.
What are the key properties of N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine?
N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine has a molecular weight of 491.93 g/mol, XLogP of 11.74, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine is sourced from PubChem (CID 56944623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).