heptane-1,1,1,3,4,7-hexamine

C7H22N6 — CID 141412605

IUPACheptane-1,1,1,3,4,7-hexamine
SMILESNCCCC(N)C(N)CC(N)(N)N
InChIInChI=1S/C7H22N6/c8-3-1-2-5(9)6(10)4-7(11,12)13/h5-6H,1-4,8-13H2
InChIKeyMGLPMSRCIYVWKE-UHFFFAOYSA-N
MW190.29 g/mol
LogP-2.70
Rot. Bonds6

About heptane-1,1,1,3,4,7-hexamine

heptane-1,1,1,3,4,7-hexamine (PubChem CID 141412605) has the molecular formula C7H22N6 and a molecular weight of 190.29 g/mol. Its IUPAC name is heptane-1,1,1,3,4,7-hexamine.

Molecular Properties

Compound Nameheptane-1,1,1,3,4,7-hexamine
PubChem CID141412605
Molecular FormulaC7H22N6
Molecular Weight190.29 g/mol
Exact Mass190.19
IUPAC Nameheptane-1,1,1,3,4,7-hexamine
SMILESNCCCC(N)C(N)CC(N)(N)N
InChIInChI=1S/C7H22N6/c8-3-1-2-5(9)6(10)4-7(11,12)13/h5-6H,1-4,8-13H2
InChIKeyMGLPMSRCIYVWKE-UHFFFAOYSA-N
XLogP-2.70
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500190.29
LogP ≤ 5-2.70
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

(6R,7S)-dodecane-1,6,7,12-tetramine
CID 124604183
octadecane-1,6,7,18-tetramine
CID 56630973
5,5-difluoropentane-1,4-diamine;hydrochloride
CID 22752191
heptane-1,4,7-triamine;tetrahydrochloride
CID 172714614
tridecane-1,4,7,10,13-pentamine
CID 86224803
3-(aminomethyl)hexane-1,2,6-triamine
CID 90942747
octane-1,4,8-triamine
CID 18544198
3,7-diaminoheptane-1,1,1,2-tetrol
CID 57012436
nonane-1,3,4-triamine
CID 140867802
lithium 1,4-diaminobutane-1-sulfonate
CID 175068866
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240

Frequently Asked Questions

What is the IUPAC name of heptane-1,1,1,3,4,7-hexamine?
The IUPAC name of heptane-1,1,1,3,4,7-hexamine (CID 141412605) is heptane-1,1,1,3,4,7-hexamine.
What is the SMILES notation for heptane-1,1,1,3,4,7-hexamine?
The canonical SMILES for heptane-1,1,1,3,4,7-hexamine is NCCCC(N)C(N)CC(N)(N)N.
What is the InChIKey of heptane-1,1,1,3,4,7-hexamine?
The InChIKey is MGLPMSRCIYVWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H22N6/c8-3-1-2-5(9)6(10)4-7(11,12)13/h5-6H,1-4,8-13H2.
What are the key properties of heptane-1,1,1,3,4,7-hexamine?
heptane-1,1,1,3,4,7-hexamine has a molecular weight of 190.29 g/mol, XLogP of -2.70, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,1,1,3,4,7-hexamine is sourced from PubChem (CID 141412605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).