(6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine

C52H101N — CID 70829498

IUPAC(6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine
SMILESCC[C@@H]1CCCC(CCCCCCCCC[C@H](C)CC2CCCCCCCC[C@H](C)C(C3CCCC(C)[C@@H]3C)CCC[C@H](CC)[C@@H](C)CCCC2)C1N
InChIInChI=1S/C52H101N/c1-8-47-35-27-38-50(51-39-25-31-42(4)45(51)7)44(6)30-20-16-13-14-17-21-32-46(33-24-23-29-43(47)5)40-41(3)28-19-15-11-10-12-18-22-34-49-37-26-36-48(9-2)52(49)53/h41-52H,8-40,53H2,1-7H3/t41-,42?,43-,44-,45-,46?,47-,48+,49?,50?,51?,52?/m0/s1
InChIKeyNQRQIOQLLRCMFP-MKWXCBGXSA-N
MW740.39 g/mol
LogP17.15
Rot. Bonds15

About (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine

(6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine (PubChem CID 70829498) has the molecular formula C52H101N and a molecular weight of 740.39 g/mol. Its IUPAC name is (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name(6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine
PubChem CID70829498
Molecular FormulaC52H101N
Molecular Weight740.39 g/mol
Exact Mass739.79
IUPAC Name(6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine
SMILESCC[C@@H]1CCCC(CCCCCCCCC[C@H](C)CC2CCCCCCCC[C@H](C)C(C3CCCC(C)[C@@H]3C)CCC[C@H](CC)[C@@H](C)CCCC2)C1N
InChIInChI=1S/C52H101N/c1-8-47-35-27-38-50(51-39-25-31-42(4)45(51)7)44(6)30-20-16-13-14-17-21-32-46(33-24-23-29-43(47)5)40-41(3)28-19-15-11-10-12-18-22-34-49-37-26-36-48(9-2)52(49)53/h41-52H,8-40,53H2,1-7H3/t41-,42?,43-,44-,45-,46?,47-,48+,49?,50?,51?,52?/m0/s1
InChIKeyNQRQIOQLLRCMFP-MKWXCBGXSA-N
XLogP17.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.39
LogP ≤ 517.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine with MolForge

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Related Compounds

1-methyl-2-(5-methylheptyl)cycloheptane
CID 123996551
1,2,16-triethyl-15-methylcyclopentatriacontane
CID 123855410
cis-(1S,2S)-1-ethyl-2-methylcyclohexane
CID 23620237
2-(2-methylcyclopentyl)ethylcyclohexane
CID 134865391
ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane
CID 143479638
1-methyl-2-nonylcycloheptane;2-methylpentanal
CID 174407340
2-ethyl-1-methyl-4-propylcyclodecane
CID 123259333
6,12-dimethylhexadecylcyclopentane;ethane;methane
CID 145468436
1-decyl-2-methylcyclohexane
CID 123746851
2-methyltridecylcyclopropane
CID 123424034
carbanide;cyclopentane;ethane;1-ethyl-2-methylcyclopentane;iron(2+)
CID 162283607
1-(3,7-dimethylnonyl)-2-methylcyclopentane
CID 123956803

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine?
The IUPAC name of (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine (CID 70829498) is (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine.
What is the SMILES notation for (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine?
The canonical SMILES for (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine is CC[C@@H]1CCCC(CCCCCCCCC[C@H](C)CC2CCCCCCCC[C@H](C)C(C3CCCC(C)[C@@H]3C)CCC[C@H](CC)[C@@H](C)CCCC2)C1N.
What is the InChIKey of (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine?
The InChIKey is NQRQIOQLLRCMFP-MKWXCBGXSA-N. The full InChI is InChI=1S/C52H101N/c1-8-47-35-27-38-50(51-39-25-31-42(4)45(51)7)44(6)30-20-16-13-14-17-21-32-46(33-24-23-29-43(47)5)40-41(3)28-19-15-11-10-12-18-22-34-49-37-26-36-48(9-2)52(49)53/h41-52H,8-40,53H2,1-7H3/t41-,42?,43-,44-,45-,46?,47-,48+,49?,50?,51?,52?/m0/s1.
What are the key properties of (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine?
(6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine has a molecular weight of 740.39 g/mol, XLogP of 17.15, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(10S)-11-[(6S,7S,12S)-11-[(2S)-2,3-dimethylcyclohexyl]-7-ethyl-6,12-dimethylcycloicosyl]-10-methylundecyl]-6-ethylcyclohexan-1-amine is sourced from PubChem (CID 70829498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).