[1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

C30H57N3O7Si — CID 140673206

IUPAC[1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCCCCCC(CCC(=O)NCCC[Si](OC)(OC)OC)OC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1
InChIInChI=1S/C30H57N3O7Si/c1-8-9-10-11-12-13-15-26(16-17-27(35)31-18-14-19-41(37-5,38-6)39-7)40-28(36)32-23-30(4)21-25(33-24-34)20-29(2,3)22-30/h25-26H,8-23H2,1-7H3,(H,31,35)(H,32,36)
InChIKeyJQNDNHXUIWIWKC-UHFFFAOYSA-N
MW599.89 g/mol
LogP5.92
Rot. Bonds21

About [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

[1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 140673206) has the molecular formula C30H57N3O7Si and a molecular weight of 599.89 g/mol. Its IUPAC name is [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name[1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID140673206
Molecular FormulaC30H57N3O7Si
Molecular Weight599.89 g/mol
Exact Mass599.40
IUPAC Name[1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCCCCCC(CCC(=O)NCCC[Si](OC)(OC)OC)OC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1
InChIInChI=1S/C30H57N3O7Si/c1-8-9-10-11-12-13-15-26(16-17-27(35)31-18-14-19-41(37-5,38-6)39-7)40-28(36)32-23-30(4)21-25(33-24-34)20-29(2,3)22-30/h25-26H,8-23H2,1-7H3,(H,31,35)(H,32,36)
InChIKeyJQNDNHXUIWIWKC-UHFFFAOYSA-N
XLogP5.92
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.89
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 140673230
2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 21156064
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
oxiran-2-ylmethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 59804592
N-(3-trimethoxysilylpropyl)tricosanamide
CID 175992989
N-(3-trimethoxysilylpropyl)octanamide
CID 71362207
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483
O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate
CID 87968972
ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 88640831
nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate
CID 121360180
(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid
CID 130306288
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 140673206) is [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is CCCCCCCCC(CCC(=O)NCCC[Si](OC)(OC)OC)OC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1.
What is the InChIKey of [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is JQNDNHXUIWIWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O7Si/c1-8-9-10-11-12-13-15-26(16-17-27(35)31-18-14-19-41(37-5,38-6)39-7)40-28(36)32-23-30(4)21-25(33-24-34)20-29(2,3)22-30/h25-26H,8-23H2,1-7H3,(H,31,35)(H,32,36).
What are the key properties of [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
[1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 599.89 g/mol, XLogP of 5.92, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 140673206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).