(3R)-3,7-diaminoheptanoic acid;dihydrochloride

C7H18Cl2N2O2 — CID 121234002

IUPAC(3R)-3,7-diaminoheptanoic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@@H](N)CC(=O)O
InChIInChI=1S/C7H16N2O2.2ClH/c8-4-2-1-3-6(9)5-7(10)11;;/h6H,1-5,8-9H2,(H,10,11);2*1H/t6-;;/m1../s1
InChIKeyAPJAFTBCSGCCAH-QYCVXMPOSA-N
MW233.14 g/mol
LogP0.76
Rot. Bonds6

About (3R)-3,7-diaminoheptanoic acid;dihydrochloride

(3R)-3,7-diaminoheptanoic acid;dihydrochloride (PubChem CID 121234002) has the molecular formula C7H18Cl2N2O2 and a molecular weight of 233.14 g/mol. Its IUPAC name is (3R)-3,7-diaminoheptanoic acid;dihydrochloride.

Molecular Properties

Compound Name(3R)-3,7-diaminoheptanoic acid;dihydrochloride
PubChem CID121234002
Molecular FormulaC7H18Cl2N2O2
Molecular Weight233.14 g/mol
Exact Mass232.07
IUPAC Name(3R)-3,7-diaminoheptanoic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@@H](N)CC(=O)O
InChIInChI=1S/C7H16N2O2.2ClH/c8-4-2-1-3-6(9)5-7(10)11;;/h6H,1-5,8-9H2,(H,10,11);2*1H/t6-;;/m1../s1
InChIKeyAPJAFTBCSGCCAH-QYCVXMPOSA-N
XLogP0.76
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,7-diaminoheptanoic acid
CID 4695301
(3R)-3,6-diaminohexanoic acid;3,6-diaminohexanoic acid
CID 87126167
3-aminodocosanedioic acid
CID 57269564
3-amino-12-hydroxydodecanoic acid
CID 146253643
(3S)-3,7-diaminoheptanamide
CID 165481888
azane;3,5-diaminopentanoic acid
CID 173202896
4,9-diaminononanoic acid
CID 88791042
3-aminononanoic acid
CID 2832746
10-amino-3-methyldecanoic acid
CID 2832731
azane;3,5-diaminopentanoic acid;iron;hydrate
CID 173139840
(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337

Frequently Asked Questions

What is the IUPAC name of (3R)-3,7-diaminoheptanoic acid;dihydrochloride?
The IUPAC name of (3R)-3,7-diaminoheptanoic acid;dihydrochloride (CID 121234002) is (3R)-3,7-diaminoheptanoic acid;dihydrochloride.
What is the SMILES notation for (3R)-3,7-diaminoheptanoic acid;dihydrochloride?
The canonical SMILES for (3R)-3,7-diaminoheptanoic acid;dihydrochloride is Cl.Cl.NCCCC[C@@H](N)CC(=O)O.
What is the InChIKey of (3R)-3,7-diaminoheptanoic acid;dihydrochloride?
The InChIKey is APJAFTBCSGCCAH-QYCVXMPOSA-N. The full InChI is InChI=1S/C7H16N2O2.2ClH/c8-4-2-1-3-6(9)5-7(10)11;;/h6H,1-5,8-9H2,(H,10,11);2*1H/t6-;;/m1../s1.
What are the key properties of (3R)-3,7-diaminoheptanoic acid;dihydrochloride?
(3R)-3,7-diaminoheptanoic acid;dihydrochloride has a molecular weight of 233.14 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,7-diaminoheptanoic acid;dihydrochloride is sourced from PubChem (CID 121234002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).