(Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide

C26H55N3O2S — CID 89248823

IUPAC(Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide
SMILESCCCC/C=C\CCCCCCS(=O)(=O)NCCCNCCCNCCC(C)(CC)CC
InChIInChI=1S/C26H55N3O2S/c1-5-8-9-10-11-12-13-14-15-16-25-32(30,31)29-23-18-22-27-20-17-21-28-24-19-26(4,6-2)7-3/h10-11,27-29H,5-9,12-25H2,1-4H3/b11-10-
InChIKeyWEMSQWCRIUUKCX-KHPPLWFESA-N
MW473.81 g/mol
LogP5.78
Rot. Bonds24

About (Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide

(Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide (PubChem CID 89248823) has the molecular formula C26H55N3O2S and a molecular weight of 473.81 g/mol. Its IUPAC name is (Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide.

Molecular Properties

Compound Name(Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide
PubChem CID89248823
Molecular FormulaC26H55N3O2S
Molecular Weight473.81 g/mol
Exact Mass473.40
IUPAC Name(Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide
SMILESCCCC/C=C\CCCCCCS(=O)(=O)NCCCNCCCNCCC(C)(CC)CC
InChIInChI=1S/C26H55N3O2S/c1-5-8-9-10-11-12-13-14-15-16-25-32(30,31)29-23-18-22-27-20-17-21-28-24-19-26(4,6-2)7-3/h10-11,27-29H,5-9,12-25H2,1-4H3/b11-10-
InChIKeyWEMSQWCRIUUKCX-KHPPLWFESA-N
XLogP5.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.81
LogP ≤ 55.78
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-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide?
The IUPAC name of (Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide (CID 89248823) is (Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide.
What is the SMILES notation for (Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide?
The canonical SMILES for (Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide is CCCC/C=C\CCCCCCS(=O)(=O)NCCCNCCCNCCC(C)(CC)CC.
What is the InChIKey of (Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide?
The InChIKey is WEMSQWCRIUUKCX-KHPPLWFESA-N. The full InChI is InChI=1S/C26H55N3O2S/c1-5-8-9-10-11-12-13-14-15-16-25-32(30,31)29-23-18-22-27-20-17-21-28-24-19-26(4,6-2)7-3/h10-11,27-29H,5-9,12-25H2,1-4H3/b11-10-.
What are the key properties of (Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide?
(Z)-N-[3-[3-[(3-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide has a molecular weight of 473.81 g/mol, XLogP of 5.78, 24 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-ethyl-3-methylpentyl)amino]propylamino]propyl]dodec-7-ene-1-sulfonamide is sourced from PubChem (CID 89248823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).