1,1,3,5,7-pentaaminoheptane-2,4,6-triol

C7H21N5O3 — CID 121458947

IUPAC1,1,3,5,7-pentaaminoheptane-2,4,6-triol
SMILESNCC(O)C(N)C(O)C(N)C(O)C(N)N
InChIInChI=1S/C7H21N5O3/c8-1-2(13)3(9)5(14)4(10)6(15)7(11)12/h2-7,13-15H,1,8-12H2
InChIKeyITHXRDKAORITSX-UHFFFAOYSA-N
MW223.28 g/mol
LogP-5.07
Rot. Bonds6

About 1,1,3,5,7-pentaaminoheptane-2,4,6-triol

1,1,3,5,7-pentaaminoheptane-2,4,6-triol (PubChem CID 121458947) has the molecular formula C7H21N5O3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1,1,3,5,7-pentaaminoheptane-2,4,6-triol.

Molecular Properties

Compound Name1,1,3,5,7-pentaaminoheptane-2,4,6-triol
PubChem CID121458947
Molecular FormulaC7H21N5O3
Molecular Weight223.28 g/mol
Exact Mass223.16
IUPAC Name1,1,3,5,7-pentaaminoheptane-2,4,6-triol
SMILESNCC(O)C(N)C(O)C(N)C(O)C(N)N
InChIInChI=1S/C7H21N5O3/c8-1-2(13)3(9)5(14)4(10)6(15)7(11)12/h2-7,13-15H,1,8-12H2
InChIKeyITHXRDKAORITSX-UHFFFAOYSA-N
XLogP-5.07
TPSA190.79 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.28
LogP ≤ 5-5.07
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

1,3,4,5,6-pentaaminohexan-2-ol
CID 57100316
4,6-diamino-3,5-dihydroxyhexan-2-one
CID 134382190
disodium;1,2-diaminoethanol;hydride
CID 175201156
magnesium;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;hydride
CID 173212793
(2R,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol
CID 22863347
(2S,3S,4S,5S)-1-aminohexane-2,3,4,5-tetrol
CID 22861300
1,2-diaminopentane-1,3,5-triol
CID 57298099
(2R,3R)-4-aminobutane-1,2,3-triol
CID 25150845
2-aminohexane-1,1,3,4,6-pentol
CID 89321617
1,2-diaminohexane-3,4-diol
CID 57132033
5-amino-4-methylpentane-1,3-diol
CID 141480720
(2S,3R,4S)-5-amino-2,3,4-trihydroxypentanoic acid
CID 135189043

Frequently Asked Questions

What is the IUPAC name of 1,1,3,5,7-pentaaminoheptane-2,4,6-triol?
The IUPAC name of 1,1,3,5,7-pentaaminoheptane-2,4,6-triol (CID 121458947) is 1,1,3,5,7-pentaaminoheptane-2,4,6-triol.
What is the SMILES notation for 1,1,3,5,7-pentaaminoheptane-2,4,6-triol?
The canonical SMILES for 1,1,3,5,7-pentaaminoheptane-2,4,6-triol is NCC(O)C(N)C(O)C(N)C(O)C(N)N.
What is the InChIKey of 1,1,3,5,7-pentaaminoheptane-2,4,6-triol?
The InChIKey is ITHXRDKAORITSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H21N5O3/c8-1-2(13)3(9)5(14)4(10)6(15)7(11)12/h2-7,13-15H,1,8-12H2.
What are the key properties of 1,1,3,5,7-pentaaminoheptane-2,4,6-triol?
1,1,3,5,7-pentaaminoheptane-2,4,6-triol has a molecular weight of 223.28 g/mol, XLogP of -5.07, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,5,7-pentaaminoheptane-2,4,6-triol is sourced from PubChem (CID 121458947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).