sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide

C21H40NNaO4S — CID 87546693

IUPACsodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[N-]CCS(=O)(=O)OC.[Na+]
InChIInChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2;/h10-11H,3-9,12-20H2,1-2H3,(H,22,23);/q;+1/p-1/b11-10-;
InChIKeyKLTRKBIECMYBSD-GMFCBQQYSA-M
MW425.61 g/mol
LogP2.90
Rot. Bonds19

About sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide

sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide (PubChem CID 87546693) has the molecular formula C21H40NNaO4S and a molecular weight of 425.61 g/mol. Its IUPAC name is sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide.

Molecular Properties

Compound Namesodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide
PubChem CID87546693
Molecular FormulaC21H40NNaO4S
Molecular Weight425.61 g/mol
Exact Mass425.26
IUPAC Namesodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[N-]CCS(=O)(=O)OC.[Na+]
InChIInChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2;/h10-11H,3-9,12-20H2,1-2H3,(H,22,23);/q;+1/p-1/b11-10-;
InChIKeyKLTRKBIECMYBSD-GMFCBQQYSA-M
XLogP2.90
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-oxoicos-11-ene-1-sulfonate
CID 174643406
methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid
CID 158920167
methyl 15-hydroxynonadec-13-ene-1-sulfonate
CID 86215508
methyl (15R)-15-hydroxynonadec-13-ene-1-sulfonate
CID 173208816
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide?
The IUPAC name of sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide (CID 87546693) is sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide.
What is the SMILES notation for sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide?
The canonical SMILES for sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide is CCCCCCCC/C=C\CCCCCCCC(=O)[N-]CCS(=O)(=O)OC.[Na+].
What is the InChIKey of sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide?
The InChIKey is KLTRKBIECMYBSD-GMFCBQQYSA-M. The full InChI is InChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26-2;/h10-11H,3-9,12-20H2,1-2H3,(H,22,23);/q;+1/p-1/b11-10-;.
What are the key properties of sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide?
sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide has a molecular weight of 425.61 g/mol, XLogP of 2.90, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxysulfonylethyl-[(Z)-octadec-9-enoyl]azanide is sourced from PubChem (CID 87546693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).