N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide

C39H89N7O4S2 — CID 158628684

IUPACN'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide
SMILESCCCCCCCCCS(=O)(=O)NCCCN(CCCNCC)CCCNS(=O)(=O)CCCCCCCCC.CCCNCCCCNCCCN
InChIInChI=1S/C29H64N4O4S2.C10H25N3/c1-4-7-9-11-13-15-17-28-38(34,35)31-23-20-26-33(25-19-22-30-6-3)27-21-24-32-39(36,37)29-18-16-14-12-10-8-5-2;1-2-7-12-8-3-4-9-13-10-5-6-11/h30-32H,4-29H2,1-3H3;12-13H,2-11H2,1H3
InChIKeyHYXNQQZRDGVPLY-UHFFFAOYSA-N
MW784.32 g/mol
LogP6.11
Rot. Bonds41

About N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide

N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide (PubChem CID 158628684) has the molecular formula C39H89N7O4S2 and a molecular weight of 784.32 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide
PubChem CID158628684
Molecular FormulaC39H89N7O4S2
Molecular Weight784.32 g/mol
Exact Mass783.64
IUPAC NameN'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide
SMILESCCCCCCCCCS(=O)(=O)NCCCN(CCCNCC)CCCNS(=O)(=O)CCCCCCCCC.CCCNCCCCNCCCN
InChIInChI=1S/C29H64N4O4S2.C10H25N3/c1-4-7-9-11-13-15-17-28-38(34,35)31-23-20-26-33(25-19-22-30-6-3)27-21-24-32-39(36,37)29-18-16-14-12-10-8-5-2;1-2-7-12-8-3-4-9-13-10-5-6-11/h30-32H,4-29H2,1-3H3;12-13H,2-11H2,1H3
InChIKeyHYXNQQZRDGVPLY-UHFFFAOYSA-N
XLogP6.11
TPSA157.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.32
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-aminopropylamino)butylamino]propyl]pentane-1-sulfonamide
CID 88877324
N-[3-(ethylamino)propyl]nonane-1-sulfonamide
CID 59769773
N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
CID 158407936
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N'-[2-[2-(2-aminoethylamino)ethyl-[3-[3-[2-aminoethyl(3-aminopropyl)amino]propylamino]propyl]amino]ethyl]-N'-[2-[bis(3-aminopropyl)amino]ethyl]heptane-1,7-diamine;N-ethylpentan-1-amine
CID 165036061
N-decylbutane-1-sulfonamide
CID 19681427
N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide
CID 158958284
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N-(3-butoxypropyl)-4-(ethylamino)butane-1-sulfonamide
CID 106080386
N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 114139014
N',N'-bis(2-aminoethyl)-N-propylpropane-1,3-diamine
CID 20586475
N-octadecylpropane-1-sulfonamide
CID 88827291

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide?
The IUPAC name of N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide (CID 158628684) is N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide.
What is the SMILES notation for N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide?
The canonical SMILES for N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide is CCCCCCCCCS(=O)(=O)NCCCN(CCCNCC)CCCNS(=O)(=O)CCCCCCCCC.CCCNCCCCNCCCN.
What is the InChIKey of N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide?
The InChIKey is HYXNQQZRDGVPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H64N4O4S2.C10H25N3/c1-4-7-9-11-13-15-17-28-38(34,35)31-23-20-26-33(25-19-22-30-6-3)27-21-24-32-39(36,37)29-18-16-14-12-10-8-5-2;1-2-7-12-8-3-4-9-13-10-5-6-11/h30-32H,4-29H2,1-3H3;12-13H,2-11H2,1H3.
What are the key properties of N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide?
N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide has a molecular weight of 784.32 g/mol, XLogP of 6.11, 41 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide is sourced from PubChem (CID 158628684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).