3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol

C11H28N4O3 — CID 19893037

IUPAC3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol
SMILESCC(CCCO)(C(N)(N)N)C(N)(CCO)CCO
InChIInChI=1S/C11H28N4O3/c1-9(3-2-6-16,11(13,14)15)10(12,4-7-17)5-8-18/h16-18H,2-8,12-15H2,1H3
InChIKeyYRCILZNXADSDKF-UHFFFAOYSA-N
MW264.37 g/mol
LogP-2.24
Rot. Bonds9

About 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol

3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol (PubChem CID 19893037) has the molecular formula C11H28N4O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol.

Molecular Properties

Compound Name3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol
PubChem CID19893037
Molecular FormulaC11H28N4O3
Molecular Weight264.37 g/mol
Exact Mass264.22
IUPAC Name3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol
SMILESCC(CCCO)(C(N)(N)N)C(N)(CCO)CCO
InChIInChI=1S/C11H28N4O3/c1-9(3-2-6-16,11(13,14)15)10(12,4-7-17)5-8-18/h16-18H,2-8,12-15H2,1H3
InChIKeyYRCILZNXADSDKF-UHFFFAOYSA-N
XLogP-2.24
TPSA164.77 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.37
LogP ≤ 5-2.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-3-methylheptane-1,7-diol
CID 90760141
3,3-Diamino-4,4-dimethylheptane-1,7-diol
CID 141040524
2-[3-Amino-2,2-bis(2-aminopropan-2-yl)-3-methylbutyl]-2-(hydroxymethyl)propane-1,3-diol
CID 142732273
3,3-Diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol
CID 151339735

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol?
The IUPAC name of 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol (CID 19893037) is 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol.
What is the SMILES notation for 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol?
The canonical SMILES for 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol is CC(CCCO)(C(N)(N)N)C(N)(CCO)CCO.
What is the InChIKey of 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol?
The InChIKey is YRCILZNXADSDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H28N4O3/c1-9(3-2-6-16,11(13,14)15)10(12,4-7-17)5-8-18/h16-18H,2-8,12-15H2,1H3.
What are the key properties of 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol?
3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol has a molecular weight of 264.37 g/mol, XLogP of -2.24, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-hydroxyethyl)-4-methyl-4-(triaminomethyl)heptane-1,7-diol is sourced from PubChem (CID 19893037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).