18,18-dimethylnonadecyl sulfamate

C21H45NO3S — CID 154431271

IUPAC18,18-dimethylnonadecyl sulfamate
SMILESCC(C)(C)CCCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIInChI=1S/C21H45NO3S/c1-21(2,3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25-26(22,23)24/h4-20H2,1-3H3,(H2,22,23,24)
InChIKeyIDXVVPLFGRJPDX-UHFFFAOYSA-N
MW391.66 g/mol
LogP6.49
Rot. Bonds18

About 18,18-dimethylnonadecyl sulfamate

18,18-dimethylnonadecyl sulfamate (PubChem CID 154431271) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 18,18-dimethylnonadecyl sulfamate.

Molecular Properties

Compound Name18,18-dimethylnonadecyl sulfamate
PubChem CID154431271
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Name18,18-dimethylnonadecyl sulfamate
SMILESCC(C)(C)CCCCCCCCCCCCCCCCCOS(N)(=O)=O
InChIInChI=1S/C21H45NO3S/c1-21(2,3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25-26(22,23)24/h4-20H2,1-3H3,(H2,22,23,24)
InChIKeyIDXVVPLFGRJPDX-UHFFFAOYSA-N
XLogP6.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18,18-dimethylnonadecyl sulfamate?
The IUPAC name of 18,18-dimethylnonadecyl sulfamate (CID 154431271) is 18,18-dimethylnonadecyl sulfamate.
What is the SMILES notation for 18,18-dimethylnonadecyl sulfamate?
The canonical SMILES for 18,18-dimethylnonadecyl sulfamate is CC(C)(C)CCCCCCCCCCCCCCCCCOS(N)(=O)=O.
What is the InChIKey of 18,18-dimethylnonadecyl sulfamate?
The InChIKey is IDXVVPLFGRJPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO3S/c1-21(2,3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25-26(22,23)24/h4-20H2,1-3H3,(H2,22,23,24).
What are the key properties of 18,18-dimethylnonadecyl sulfamate?
18,18-dimethylnonadecyl sulfamate has a molecular weight of 391.66 g/mol, XLogP of 6.49, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-dimethylnonadecyl sulfamate is sourced from PubChem (CID 154431271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).