1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine

C31H57N — CID 123919875

IUPAC1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine
SMILESCC=C(CCC(C)CCCCC)/C(=N\CC)C1CCC(CC(C)(C)C)C2(CCCCC2)C1
InChIInChI=1S/C31H57N/c1-8-11-13-16-25(4)17-18-26(9-2)29(32-10-3)27-19-20-28(24-30(5,6)7)31(23-27)21-14-12-15-22-31/h9,25,27-28H,8,10-24H2,1-7H3/b26-9?,32-29+
InChIKeyNOMJWFRQCSQLGN-IRDMQLHXSA-N
MW443.80 g/mol
LogP10.19
Rot. Bonds11

About 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine

1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine (PubChem CID 123919875) has the molecular formula C31H57N and a molecular weight of 443.80 g/mol. Its IUPAC name is 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine.

Molecular Properties

Compound Name1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine
PubChem CID123919875
Molecular FormulaC31H57N
Molecular Weight443.80 g/mol
Exact Mass443.45
IUPAC Name1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine
SMILESCC=C(CCC(C)CCCCC)/C(=N\CC)C1CCC(CC(C)(C)C)C2(CCCCC2)C1
InChIInChI=1S/C31H57N/c1-8-11-13-16-25(4)17-18-26(9-2)29(32-10-3)27-19-20-28(24-30(5,6)7)31(23-27)21-14-12-15-22-31/h9,25,27-28H,8,10-24H2,1-7H3/b26-9?,32-29+
InChIKeyNOMJWFRQCSQLGN-IRDMQLHXSA-N
XLogP10.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.80
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 22816623
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CID 58587127
N,7-dimethyl-8-(2-methylcyclopropyl)-7-propan-2-yl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine
CID 70991671
N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine
CID 70992180
7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine
CID 70992306
9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine
CID 70995837
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CID 89974211
2-[(4-methylcyclohexyl)methyl]-N-(2-methylidenebutyl)cyclohex-2-en-1-imine
CID 91274350
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CID 122705367
N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 126543493
1-[(1S)-4-(4,4-dimethylcyclohexyl)cyclohex-2-en-1-yl]-N-ethylethanimine
CID 137475016
(8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 137541384

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine?
The IUPAC name of 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine (CID 123919875) is 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine.
What is the SMILES notation for 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine?
The canonical SMILES for 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine is CC=C(CCC(C)CCCCC)/C(=N\CC)C1CCC(CC(C)(C)C)C2(CCCCC2)C1.
What is the InChIKey of 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine?
The InChIKey is NOMJWFRQCSQLGN-IRDMQLHXSA-N. The full InChI is InChI=1S/C31H57N/c1-8-11-13-16-25(4)17-18-26(9-2)29(32-10-3)27-19-20-28(24-30(5,6)7)31(23-27)21-14-12-15-22-31/h9,25,27-28H,8,10-24H2,1-7H3/b26-9?,32-29+.
What are the key properties of 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine?
1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine has a molecular weight of 443.80 g/mol, XLogP of 10.19, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethylpropyl)spiro[5.5]undecan-2-yl]-N-ethyl-2-ethylidene-5-methyldecan-1-imine is sourced from PubChem (CID 123919875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).