3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane

C37H93N11S2 — CID 157267479

IUPAC3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane
SMILESCCCCC(CCCC)(CCNC)CCNC.CCCCC(CCN)(CCN)CCN.CN=S.CNS.NCCC(CCN)(CCN)CCN
InChIInChI=1S/C15H34N2.C11H27N3.C9H24N4.CH5NS.CH3NS/c1-5-7-9-15(10-8-6-2,11-13-16-3)12-14-17-4;1-2-3-4-11(5-8-12,6-9-13)7-10-14;10-5-1-9(2-6-11,3-7-12)4-8-13;2*1-2-3/h16-17H,5-14H2,1-4H3;2-10,12-14H2,1H3;1-8,10-13H2;2-3H,1H3;1H3
InChIKeyAYDXEVWGWCUULJ-UHFFFAOYSA-N
MW756.36 g/mol
LogP4.55
Rot. Bonds29

About 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane

3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane (PubChem CID 157267479) has the molecular formula C37H93N11S2 and a molecular weight of 756.36 g/mol. Its IUPAC name is 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane.

Molecular Properties

Compound Name3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane
PubChem CID157267479
Molecular FormulaC37H93N11S2
Molecular Weight756.36 g/mol
Exact Mass755.71
IUPAC Name3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane
SMILESCCCCC(CCCC)(CCNC)CCNC.CCCCC(CCN)(CCN)CCN.CN=S.CNS.NCCC(CCN)(CCN)CCN
InChIInChI=1S/C15H34N2.C11H27N3.C9H24N4.CH5NS.CH3NS/c1-5-7-9-15(10-8-6-2,11-13-16-3)12-14-17-4;1-2-3-4-11(5-8-12,6-9-13)7-10-14;10-5-1-9(2-6-11,3-7-12)4-8-13;2*1-2-3/h16-17H,5-14H2,1-4H3;2-10,12-14H2,1H3;1-8,10-13H2;2-3H,1H3;1H3
InChIKeyAYDXEVWGWCUULJ-UHFFFAOYSA-N
XLogP4.55
TPSA230.59 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.36
LogP ≤ 54.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane with MolForge

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Related Compounds

N,3-dimethyl-3-phosphanylheptan-1-amine
CID 134182050
4,4-dipentylnonan-1-amine
CID 88632324
4-(2-aminoethyl)-4-propyloctanoic acid
CID 146342716
3,3-diethylhexane-1,6-diamine
CID 89464851
2-butyl-2-propylpentane-1,5-diamine
CID 71310126
10,10-dibutylicosane
CID 151498539
[3-ethyl-3-[2-(methylamino)ethyl]heptyl] 2-methylprop-2-enoate;hydrobromide
CID 173326419
2-butyl-2-ethylhexan-1-amine
CID 62725100
1-N,3-dimethylhenicosane-1,3-diamine
CID 175200070
dibutyl-(4,4-dibutyloctyl)-selanylidene-λ5-phosphane
CID 151301893
N-methylbutan-1-amine
CID 8068
6,6-dipentylundecane
CID 19690398

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane?
The IUPAC name of 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane (CID 157267479) is 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane.
What is the SMILES notation for 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane?
The canonical SMILES for 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane is CCCCC(CCCC)(CCNC)CCNC.CCCCC(CCN)(CCN)CCN.CN=S.CNS.NCCC(CCN)(CCN)CCN.
What is the InChIKey of 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane?
The InChIKey is AYDXEVWGWCUULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N2.C11H27N3.C9H24N4.CH5NS.CH3NS/c1-5-7-9-15(10-8-6-2,11-13-16-3)12-14-17-4;1-2-3-4-11(5-8-12,6-9-13)7-10-14;10-5-1-9(2-6-11,3-7-12)4-8-13;2*1-2-3/h16-17H,5-14H2,1-4H3;2-10,12-14H2,1H3;1-8,10-13H2;2-3H,1H3;1H3.
What are the key properties of 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane?
3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane has a molecular weight of 756.36 g/mol, XLogP of 4.55, 29 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-3-butylpentane-1,5-diamine;3,3-bis(2-aminoethyl)pentane-1,5-diamine;3,3-dibutyl-N,N'-dimethylpentane-1,5-diamine;N-methylthiohydroxylamine;thionitrosomethane is sourced from PubChem (CID 157267479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).