(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide

C21H45N3O2S — CID 89248767

IUPAC(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide
SMILESCC/C=C\CCCCS(=O)(=O)NCCCNCCCNCCC(C)(C)CC
InChIInChI=1S/C21H45N3O2S/c1-5-7-8-9-10-11-20-27(25,26)24-18-13-17-22-15-12-16-23-19-14-21(3,4)6-2/h7-8,22-24H,5-6,9-20H2,1-4H3/b8-7-
InChIKeyIWNIKOBMRTUXBG-FPLPWBNLSA-N
MW403.68 g/mol
LogP3.83
Rot. Bonds19

About (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide

(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide (PubChem CID 89248767) has the molecular formula C21H45N3O2S and a molecular weight of 403.68 g/mol. Its IUPAC name is (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide.

Molecular Properties

Compound Name(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide
PubChem CID89248767
Molecular FormulaC21H45N3O2S
Molecular Weight403.68 g/mol
Exact Mass403.32
IUPAC Name(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide
SMILESCC/C=C\CCCCS(=O)(=O)NCCCNCCCNCCC(C)(C)CC
InChIInChI=1S/C21H45N3O2S/c1-5-7-8-9-10-11-20-27(25,26)24-18-13-17-22-15-12-16-23-19-14-21(3,4)6-2/h7-8,22-24H,5-6,9-20H2,1-4H3/b8-7-
InChIKeyIWNIKOBMRTUXBG-FPLPWBNLSA-N
XLogP3.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 53.83
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]oct-5-ene-1-sulfonamide?
The IUPAC name of (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide (CID 89248767) is (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide.
What is the SMILES notation for (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide?
The canonical SMILES for (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide is CC/C=C\CCCCS(=O)(=O)NCCCNCCCNCCC(C)(C)CC.
What is the InChIKey of (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide?
The InChIKey is IWNIKOBMRTUXBG-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H45N3O2S/c1-5-7-8-9-10-11-20-27(25,26)24-18-13-17-22-15-12-16-23-19-14-21(3,4)6-2/h7-8,22-24H,5-6,9-20H2,1-4H3/b8-7-.
What are the key properties of (Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide?
(Z)-N-[3-[3-(3,3-dimethylpentylamino)propylamino]propyl]oct-5-ene-1-sulfonamide has a molecular weight of 403.68 g/mol, XLogP of 3.83, 19 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]oct-5-ene-1-sulfonamide is sourced from PubChem (CID 89248767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).