hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium

C21H45N2O5S+ — CID 140615701

IUPAChydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium
SMILESCCCCCCCC(CCCCCCCC(=O)NCCC[N+](C)(C)O)S(=O)(=O)O
InChIInChI=1S/C21H44N2O5S/c1-4-5-6-8-11-15-20(29(26,27)28)16-12-9-7-10-13-17-21(24)22-18-14-19-23(2,3)25/h20,25H,4-19H2,1-3H3,(H-,22,24,26,27,28)/p+1
InChIKeySBSDHGCKDIMDRM-UHFFFAOYSA-O
MW437.67 g/mol
LogP4.31
Rot. Bonds19

About hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium

hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium (PubChem CID 140615701) has the molecular formula C21H45N2O5S+ and a molecular weight of 437.67 g/mol. Its IUPAC name is hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium.

Molecular Properties

Compound Namehydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium
PubChem CID140615701
Molecular FormulaC21H45N2O5S+
Molecular Weight437.67 g/mol
Exact Mass437.30
IUPAC Namehydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium
SMILESCCCCCCCC(CCCCCCCC(=O)NCCC[N+](C)(C)O)S(=O)(=O)O
InChIInChI=1S/C21H44N2O5S/c1-4-5-6-8-11-15-20(29(26,27)28)16-12-9-7-10-13-17-21(24)22-18-14-19-23(2,3)25/h20,25H,4-19H2,1-3H3,(H-,22,24,26,27,28)/p+1
InChIKeySBSDHGCKDIMDRM-UHFFFAOYSA-O
XLogP4.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium?
The IUPAC name of hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium (CID 140615701) is hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium.
What is the SMILES notation for hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium?
The canonical SMILES for hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium is CCCCCCCC(CCCCCCCC(=O)NCCC[N+](C)(C)O)S(=O)(=O)O.
What is the InChIKey of hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium?
The InChIKey is SBSDHGCKDIMDRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H44N2O5S/c1-4-5-6-8-11-15-20(29(26,27)28)16-12-9-7-10-13-17-21(24)22-18-14-19-23(2,3)25/h20,25H,4-19H2,1-3H3,(H-,22,24,26,27,28)/p+1.
What are the key properties of hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium?
hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium has a molecular weight of 437.67 g/mol, XLogP of 4.31, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[3-(9-sulfohexadecanoylamino)propyl]azanium is sourced from PubChem (CID 140615701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).