hexane-1,1,3,3,5,6-hexamine

C6H20N6 — CID 87119778

IUPAChexane-1,1,3,3,5,6-hexamine
SMILESNCC(N)CC(N)(N)CC(N)N
InChIInChI=1S/C6H20N6/c7-3-4(8)1-6(11,12)2-5(9)10/h4-5H,1-3,7-12H2
InChIKeyNKRNBOJXAPAQOH-UHFFFAOYSA-N
MW176.27 g/mol
LogP-3.09
Rot. Bonds5

About hexane-1,1,3,3,5,6-hexamine

hexane-1,1,3,3,5,6-hexamine (PubChem CID 87119778) has the molecular formula C6H20N6 and a molecular weight of 176.27 g/mol. Its IUPAC name is hexane-1,1,3,3,5,6-hexamine.

Molecular Properties

Compound Namehexane-1,1,3,3,5,6-hexamine
PubChem CID87119778
Molecular FormulaC6H20N6
Molecular Weight176.27 g/mol
Exact Mass176.17
IUPAC Namehexane-1,1,3,3,5,6-hexamine
SMILESNCC(N)CC(N)(N)CC(N)N
InChIInChI=1S/C6H20N6/c7-3-4(8)1-6(11,12)2-5(9)10/h4-5H,1-3,7-12H2
InChIKeyNKRNBOJXAPAQOH-UHFFFAOYSA-N
XLogP-3.09
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500176.27
LogP ≤ 5-3.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-diaminobutane-1,1,1-triol
CID 54181770
7-methyldecane-1,3,5,5-tetramine
CID 91165293
2,7-dimethyloctane-2,4-diamine
CID 57200286
1,4-diamino-4-methylpentane-2-thiol
CID 174430378
(4S)-2-methylpentane-2,4-diamine
CID 55284810
4-(3,3-dimethylbutan-2-ylsulfanyl)-2-methylbutan-2-amine
CID 146199205
4-ethylsulfanylbutane-1,2-diamine
CID 116503979
2-methylpent-1-ene-1,1,3,3,5,5-hexamine
CID 87381869
(1S)-1,4,5-triaminopentan-1-ol
CID 88903954
(2R)-3-N-methylpropane-1,2,3-triamine
CID 155906228
3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol
CID 166838904
acetic acid;3,4-diaminobutane-1,1-diol
CID 87796171

Frequently Asked Questions

What is the IUPAC name of hexane-1,1,3,3,5,6-hexamine?
The IUPAC name of hexane-1,1,3,3,5,6-hexamine (CID 87119778) is hexane-1,1,3,3,5,6-hexamine.
What is the SMILES notation for hexane-1,1,3,3,5,6-hexamine?
The canonical SMILES for hexane-1,1,3,3,5,6-hexamine is NCC(N)CC(N)(N)CC(N)N.
What is the InChIKey of hexane-1,1,3,3,5,6-hexamine?
The InChIKey is NKRNBOJXAPAQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H20N6/c7-3-4(8)1-6(11,12)2-5(9)10/h4-5H,1-3,7-12H2.
What are the key properties of hexane-1,1,3,3,5,6-hexamine?
hexane-1,1,3,3,5,6-hexamine has a molecular weight of 176.27 g/mol, XLogP of -3.09, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1,3,3,5,6-hexamine is sourced from PubChem (CID 87119778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).