azane;hexadecoxysulfonyl octadec-9-enoate

C34H69NO5S — CID 173441359

IUPACazane;hexadecoxysulfonyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OS(=O)(=O)OCCCCCCCCCCCCCCCC.N
InChIInChI=1S/C34H66O5S.H3N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)39-40(36,37)38-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h17,19H,3-16,18,20-33H2,1-2H3;1H3
InChIKeyFQOFXEXETDXPPZ-UHFFFAOYSA-N
MW604.00 g/mol
LogP11.47
Rot. Bonds32

About azane;hexadecoxysulfonyl octadec-9-enoate

azane;hexadecoxysulfonyl octadec-9-enoate (PubChem CID 173441359) has the molecular formula C34H69NO5S and a molecular weight of 604.00 g/mol. Its IUPAC name is azane;hexadecoxysulfonyl octadec-9-enoate.

Molecular Properties

Compound Nameazane;hexadecoxysulfonyl octadec-9-enoate
PubChem CID173441359
Molecular FormulaC34H69NO5S
Molecular Weight604.00 g/mol
Exact Mass603.49
IUPAC Nameazane;hexadecoxysulfonyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OS(=O)(=O)OCCCCCCCCCCCCCCCC.N
InChIInChI=1S/C34H66O5S.H3N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)39-40(36,37)38-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h17,19H,3-16,18,20-33H2,1-2H3;1H3
InChIKeyFQOFXEXETDXPPZ-UHFFFAOYSA-N
XLogP11.47
TPSA104.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.00
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butoxysulfonyl (Z)-octadec-9-enoate
CID 87356961
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
sodium hexadec-9-enoyl sulfate
CID 173151539
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of azane;hexadecoxysulfonyl octadec-9-enoate?
The IUPAC name of azane;hexadecoxysulfonyl octadec-9-enoate (CID 173441359) is azane;hexadecoxysulfonyl octadec-9-enoate.
What is the SMILES notation for azane;hexadecoxysulfonyl octadec-9-enoate?
The canonical SMILES for azane;hexadecoxysulfonyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OS(=O)(=O)OCCCCCCCCCCCCCCCC.N.
What is the InChIKey of azane;hexadecoxysulfonyl octadec-9-enoate?
The InChIKey is FQOFXEXETDXPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O5S.H3N/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)39-40(36,37)38-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h17,19H,3-16,18,20-33H2,1-2H3;1H3.
What are the key properties of azane;hexadecoxysulfonyl octadec-9-enoate?
azane;hexadecoxysulfonyl octadec-9-enoate has a molecular weight of 604.00 g/mol, XLogP of 11.47, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;hexadecoxysulfonyl octadec-9-enoate is sourced from PubChem (CID 173441359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).