2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol

C13H32N4O4 — CID 88727897

IUPAC2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol
SMILESCCC(N)(CO)C(O)C(CCN)(C(N)O)C(O)C(C)(C)N
InChIInChI=1S/C13H32N4O4/c1-4-12(17,7-18)9(20)13(5-6-14,10(15)21)8(19)11(2,3)16/h8-10,18-21H,4-7,14-17H2,1-3H3
InChIKeyAMKWXEIBWCINBS-UHFFFAOYSA-N
MW308.42 g/mol
LogP-2.84
Rot. Bonds9

About 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol

2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol (PubChem CID 88727897) has the molecular formula C13H32N4O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol.

Molecular Properties

Compound Name2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol
PubChem CID88727897
Molecular FormulaC13H32N4O4
Molecular Weight308.42 g/mol
Exact Mass308.24
IUPAC Name2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol
SMILESCCC(N)(CO)C(O)C(CCN)(C(N)O)C(O)C(C)(C)N
InChIInChI=1S/C13H32N4O4/c1-4-12(17,7-18)9(20)13(5-6-14,10(15)21)8(19)11(2,3)16/h8-10,18-21H,4-7,14-17H2,1-3H3
InChIKeyAMKWXEIBWCINBS-UHFFFAOYSA-N
XLogP-2.84
TPSA185.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 5-2.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,5-diamino-2-ethyl-2-methylpentan-1-ol
CID 87944830
2,5-diamino-2-(hydroxymethyl)-5-methylhexane-1,3,4,6-tetrol
CID 87824380
4-amino-2-ethyl-2-methylbutan-1-ol
CID 105427654
4-amino-2,2-dimethylbutan-1-ol
CID 55253832
1-amino-2-ethylpropane-1,2,3-triol
CID 118051862
2-amino-1-chloro-2-octadecylpropane-1,3-diol
CID 142628651
1-amino-3-methylpentan-3-ol
CID 54320456
2-(2-aminoethyl)pentane-1,2-diol
CID 88986362
(4-amino-2-hydroxybutan-2-yl)-dihydroxy-(hydroxymethyl)phosphanium
CID 88944301
2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol
CID 129181186
2-[(2-aminoethylamino)methyl]-2-methylbutan-1-ol
CID 81418901
3-ethylpentane-1,3-diamine
CID 22019015

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol?
The IUPAC name of 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol (CID 88727897) is 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol.
What is the SMILES notation for 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol?
The canonical SMILES for 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol is CCC(N)(CO)C(O)C(CCN)(C(N)O)C(O)C(C)(C)N.
What is the InChIKey of 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol?
The InChIKey is AMKWXEIBWCINBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H32N4O4/c1-4-12(17,7-18)9(20)13(5-6-14,10(15)21)8(19)11(2,3)16/h8-10,18-21H,4-7,14-17H2,1-3H3.
What are the key properties of 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol?
2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol has a molecular weight of 308.42 g/mol, XLogP of -2.84, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(2-aminoethyl)-4-[amino(hydroxy)methyl]-2-ethyl-6-methylheptane-1,3,5-triol is sourced from PubChem (CID 88727897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).