(3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene

C26H42N+ — CID 139090452

IUPAC(3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene
SMILESCC(C)c1cccc(C(C)C)c1[N+]1=C[C@]2(C[C@H](C)CC[C@H]2C(C)C)C[C@H]1C
InChIInChI=1S/C26H42N/c1-17(2)22-10-9-11-23(18(3)4)25(22)27-16-26(15-21(27)8)14-20(7)12-13-24(26)19(5)6/h9-11,16-21,24H,12-15H2,1-8H3/q+1/t20-,21-,24+,26+/m1/s1
InChIKeyVCGAFAZPYYGTFA-QADMTWKBSA-N
MW368.63 g/mol
LogP7.52
Rot. Bonds4

About (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene

(3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene (PubChem CID 139090452) has the molecular formula C26H42N+ and a molecular weight of 368.63 g/mol. Its IUPAC name is (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene.

Molecular Properties

Compound Name(3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene
PubChem CID139090452
Molecular FormulaC26H42N+
Molecular Weight368.63 g/mol
Exact Mass368.33
IUPAC Name(3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene
SMILESCC(C)c1cccc(C(C)C)c1[N+]1=C[C@]2(C[C@H](C)CC[C@H]2C(C)C)C[C@H]1C
InChIInChI=1S/C26H42N/c1-17(2)22-10-9-11-23(18(3)4)25(22)27-16-26(15-21(27)8)14-20(7)12-13-24(26)19(5)6/h9-11,16-21,24H,12-15H2,1-8H3/q+1/t20-,21-,24+,26+/m1/s1
InChIKeyVCGAFAZPYYGTFA-QADMTWKBSA-N
XLogP7.52
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene with MolForge

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Related Compounds

CID 23642957
CID 23642957
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CID 100993924
1-tert-butyl-2-[2,6-di(propan-2-yl)phenyl]-3,3,9-trimethyl-6-propan-2-yl-2-azaspiro[4.5]decane
CID 171439150
(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 101183743
5-methyl-2-propan-2-yl-1-pyridin-3-ylcyclohexan-1-amine
CID 54861215
1-(2,6-dimethoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 116809881
(1S,2S,5R)-1-[hydroxy(diphenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10925802
5-methyl-2-propan-2-yl-1-(4-propan-2-ylphenyl)cyclohexan-1-amine
CID 63407409
1-[(3-chlorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 60798187
(1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol
CID 101260440
5-methyl-1-(2-methylphenyl)-2-propan-2-ylcyclohexan-1-amine
CID 60795200
[5-methyl-1-(3-methylanilino)-2-propan-2-ylcyclohexyl]methanol
CID 63428303

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene?
The IUPAC name of (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene (CID 139090452) is (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene.
What is the SMILES notation for (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene?
The canonical SMILES for (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene is CC(C)c1cccc(C(C)C)c1[N+]1=C[C@]2(C[C@H](C)CC[C@H]2C(C)C)C[C@H]1C.
What is the InChIKey of (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene?
The InChIKey is VCGAFAZPYYGTFA-QADMTWKBSA-N. The full InChI is InChI=1S/C26H42N/c1-17(2)22-10-9-11-23(18(3)4)25(22)27-16-26(15-21(27)8)14-20(7)12-13-24(26)19(5)6/h9-11,16-21,24H,12-15H2,1-8H3/q+1/t20-,21-,24+,26+/m1/s1.
What are the key properties of (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene?
(3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene has a molecular weight of 368.63 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,9R)-2-[2,6-di(propan-2-yl)phenyl]-3,9-dimethyl-6-propan-2-yl-2-azoniaspiro[4.5]dec-1-ene is sourced from PubChem (CID 139090452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).