(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide

C29H61N3O2S — CID 89248788

IUPAC(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide
SMILESCCCCCC/C=C\CCCCCCCCS(=O)(=O)NCCCNCCCNCCC(C)(C)CC
InChIInChI=1S/C29H61N3O2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35(33,34)32-26-21-25-30-23-20-24-31-27-22-29(3,4)6-2/h11-12,30-32H,5-10,13-28H2,1-4H3/b12-11-
InChIKeyPSMZSZYKPBJLRP-QXMHVHEDSA-N
MW515.89 g/mol
LogP6.95
Rot. Bonds27

About (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide

(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide (PubChem CID 89248788) has the molecular formula C29H61N3O2S and a molecular weight of 515.89 g/mol. Its IUPAC name is (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide.

Molecular Properties

Compound Name(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide
PubChem CID89248788
Molecular FormulaC29H61N3O2S
Molecular Weight515.89 g/mol
Exact Mass515.45
IUPAC Name(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide
SMILESCCCCCC/C=C\CCCCCCCCS(=O)(=O)NCCCNCCCNCCC(C)(C)CC
InChIInChI=1S/C29H61N3O2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35(33,34)32-26-21-25-30-23-20-24-31-27-22-29(3,4)6-2/h11-12,30-32H,5-10,13-28H2,1-4H3/b12-11-
InChIKeyPSMZSZYKPBJLRP-QXMHVHEDSA-N
XLogP6.95
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.89
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide?
The IUPAC name of (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide (CID 89248788) is (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide.
What is the SMILES notation for (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide?
The canonical SMILES for (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide is CCCCCC/C=C\CCCCCCCCS(=O)(=O)NCCCNCCCNCCC(C)(C)CC.
What is the InChIKey of (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide?
The InChIKey is PSMZSZYKPBJLRP-QXMHVHEDSA-N. The full InChI is InChI=1S/C29H61N3O2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35(33,34)32-26-21-25-30-23-20-24-31-27-22-29(3,4)6-2/h11-12,30-32H,5-10,13-28H2,1-4H3/b12-11-.
What are the key properties of (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide?
(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide has a molecular weight of 515.89 g/mol, XLogP of 6.95, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]hexadec-9-ene-1-sulfonamide is sourced from PubChem (CID 89248788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).