N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide

C33H73N5O2S — CID 158958284

IUPACN-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N(CCCCN)CCCNCCCCNCCCCN
InChIInChI=1S/C33H73N5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-41(39,40)38(31-22-18-26-35)32-24-30-37-29-21-20-28-36-27-19-17-25-34/h36-37H,2-35H2,1H3
InChIKeyJMHFNLRAWRVIAW-UHFFFAOYSA-N
MW604.05 g/mol
LogP6.71
Rot. Bonds35

About N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide

N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide (PubChem CID 158958284) has the molecular formula C33H73N5O2S and a molecular weight of 604.05 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide
PubChem CID158958284
Molecular FormulaC33H73N5O2S
Molecular Weight604.05 g/mol
Exact Mass603.55
IUPAC NameN-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N(CCCCN)CCCNCCCCNCCCCN
InChIInChI=1S/C33H73N5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-41(39,40)38(31-22-18-26-35)32-24-30-37-29-21-20-28-36-27-19-17-25-34/h36-37H,2-35H2,1H3
InChIKeyJMHFNLRAWRVIAW-UHFFFAOYSA-N
XLogP6.71
TPSA113.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.05
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dioctyldodecane-1-sulfonamide
CID 15510197
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-tetradecylhydroxylamine
CID 174830019
N'-dodecylheptane-1,7-diamine
CID 122537296
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N'-pentyltridecane-1,13-diamine
CID 174397381
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N-ethyl-N-octyloctane-1-sulfonamide
CID 176689597
pentacosan-1-amine;3-(pentacosylamino)propan-1-ol
CID 155339382
N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide?
The IUPAC name of N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide (CID 158958284) is N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide?
The canonical SMILES for N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide is CCCCCCCCCCCCCCCCCCS(=O)(=O)N(CCCCN)CCCNCCCCNCCCCN.
What is the InChIKey of N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide?
The InChIKey is JMHFNLRAWRVIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H73N5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-41(39,40)38(31-22-18-26-35)32-24-30-37-29-21-20-28-36-27-19-17-25-34/h36-37H,2-35H2,1H3.
What are the key properties of N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide?
N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide has a molecular weight of 604.05 g/mol, XLogP of 6.71, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[3-[4-(4-aminobutylamino)butylamino]propyl]octadecane-1-sulfonamide is sourced from PubChem (CID 158958284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).