(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid

C37H75NO4S — CID 121330534

IUPAC(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CCCCCCCC/C=C\CCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C37H73N.H2O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h18-21H,4-17,22-37H2,1-3H3;(H2,1,2,3,4)/b20-18-,21-19-;
InChIKeyCSSIWLBZVKSSPN-YIQDKWKASA-N
MW630.08 g/mol
LogP12.34
Rot. Bonds32

About (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid

(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid (PubChem CID 121330534) has the molecular formula C37H75NO4S and a molecular weight of 630.08 g/mol. Its IUPAC name is (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid.

Molecular Properties

Compound Name(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
PubChem CID121330534
Molecular FormulaC37H75NO4S
Molecular Weight630.08 g/mol
Exact Mass629.54
IUPAC Name(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CCCCCCCC/C=C\CCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C37H73N.H2O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h18-21H,4-17,22-37H2,1-3H3;(H2,1,2,3,4)/b20-18-,21-19-;
InChIKeyCSSIWLBZVKSSPN-YIQDKWKASA-N
XLogP12.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.08
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 170843362
CID 170843362
potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
CID 173121917
silver;sodium;bis(2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate)
CID 159978293
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658
N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
(Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene
CID 87620248
CID 175691968
CID 175691968
CID 87747954
CID 87747954
(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide
CID 172726509
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid
CID 175039128
hexadec-1-en-1-ol;sulfuric acid
CID 173403496

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid?
The IUPAC name of (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid (CID 121330534) is (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid.
What is the SMILES notation for (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid?
The canonical SMILES for (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid is CCCCCCCC/C=C\CCCCCCCCN(C)CCCCCCCC/C=C\CCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid?
The InChIKey is CSSIWLBZVKSSPN-YIQDKWKASA-N. The full InChI is InChI=1S/C37H73N.H2O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h18-21H,4-17,22-37H2,1-3H3;(H2,1,2,3,4)/b20-18-,21-19-;.
What are the key properties of (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid?
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid has a molecular weight of 630.08 g/mol, XLogP of 12.34, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid is sourced from PubChem (CID 121330534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).