3,7-diaminoheptane-1,1,1,2-tetrol

C7H18N2O4 — CID 57012436

IUPAC3,7-diaminoheptane-1,1,1,2-tetrol
SMILESNCCCCC(N)C(O)C(O)(O)O
InChIInChI=1S/C7H18N2O4/c8-4-2-1-3-5(9)6(10)7(11,12)13/h5-6,10-13H,1-4,8-9H2
InChIKeyOXLIKULPQBFWMS-UHFFFAOYSA-N
MW194.23 g/mol
LogP-2.57
Rot. Bonds6

About 3,7-diaminoheptane-1,1,1,2-tetrol

3,7-diaminoheptane-1,1,1,2-tetrol (PubChem CID 57012436) has the molecular formula C7H18N2O4 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3,7-diaminoheptane-1,1,1,2-tetrol.

Molecular Properties

Compound Name3,7-diaminoheptane-1,1,1,2-tetrol
PubChem CID57012436
Molecular FormulaC7H18N2O4
Molecular Weight194.23 g/mol
Exact Mass194.13
IUPAC Name3,7-diaminoheptane-1,1,1,2-tetrol
SMILESNCCCCC(N)C(O)C(O)(O)O
InChIInChI=1S/C7H18N2O4/c8-4-2-1-3-5(9)6(10)7(11,12)13/h5-6,10-13H,1-4,8-9H2
InChIKeyOXLIKULPQBFWMS-UHFFFAOYSA-N
XLogP-2.57
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500194.23
LogP ≤ 5-2.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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10,18-diaminooctadecan-9-ol
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3,8-diaminooctane-1,4-diol
CID 57166953
2-(7-aminoheptyl)propanedioic acid
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pentacosane-1,13,25-triamine
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Frequently Asked Questions

What is the IUPAC name of 3,7-diaminoheptane-1,1,1,2-tetrol?
The IUPAC name of 3,7-diaminoheptane-1,1,1,2-tetrol (CID 57012436) is 3,7-diaminoheptane-1,1,1,2-tetrol.
What is the SMILES notation for 3,7-diaminoheptane-1,1,1,2-tetrol?
The canonical SMILES for 3,7-diaminoheptane-1,1,1,2-tetrol is NCCCCC(N)C(O)C(O)(O)O.
What is the InChIKey of 3,7-diaminoheptane-1,1,1,2-tetrol?
The InChIKey is OXLIKULPQBFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O4/c8-4-2-1-3-5(9)6(10)7(11,12)13/h5-6,10-13H,1-4,8-9H2.
What are the key properties of 3,7-diaminoheptane-1,1,1,2-tetrol?
3,7-diaminoheptane-1,1,1,2-tetrol has a molecular weight of 194.23 g/mol, XLogP of -2.57, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diaminoheptane-1,1,1,2-tetrol is sourced from PubChem (CID 57012436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).