2-(4-aminoheptyl)guanidine;dihydrochloride

C8H22Cl2N4 — CID 167727612

IUPAC2-(4-aminoheptyl)guanidine;dihydrochloride
SMILESCCCC(N)CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C8H20N4.2ClH/c1-2-4-7(9)5-3-6-12-8(10)11;;/h7H,2-6,9H2,1H3,(H4,10,11,12);2*1H
InChIKeyPJYCTHUYXVBAFF-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.01
Rot. Bonds6

About 2-(4-aminoheptyl)guanidine;dihydrochloride

2-(4-aminoheptyl)guanidine;dihydrochloride (PubChem CID 167727612) has the molecular formula C8H22Cl2N4 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-(4-aminoheptyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminoheptyl)guanidine;dihydrochloride
PubChem CID167727612
Molecular FormulaC8H22Cl2N4
Molecular Weight245.20 g/mol
Exact Mass244.12
IUPAC Name2-(4-aminoheptyl)guanidine;dihydrochloride
SMILESCCCC(N)CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C8H20N4.2ClH/c1-2-4-7(9)5-3-6-12-8(10)11;;/h7H,2-6,9H2,1H3,(H4,10,11,12);2*1H
InChIKeyPJYCTHUYXVBAFF-UHFFFAOYSA-N
XLogP1.01
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-butyloctyl)guanidine
CID 167172231
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
(4S)-4-amino-7-(diaminomethylideneamino)heptanoic acid
CID 87088129
2-[(4R)-4-amino-6-methyl-5-oxononyl]guanidine
CID 129141783
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342
decan-4-amine;hydrochloride
CID 87728109
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoheptyl)guanidine;dihydrochloride?
The IUPAC name of 2-(4-aminoheptyl)guanidine;dihydrochloride (CID 167727612) is 2-(4-aminoheptyl)guanidine;dihydrochloride.
What is the SMILES notation for 2-(4-aminoheptyl)guanidine;dihydrochloride?
The canonical SMILES for 2-(4-aminoheptyl)guanidine;dihydrochloride is CCCC(N)CCCN=C(N)N.Cl.Cl.
What is the InChIKey of 2-(4-aminoheptyl)guanidine;dihydrochloride?
The InChIKey is PJYCTHUYXVBAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4.2ClH/c1-2-4-7(9)5-3-6-12-8(10)11;;/h7H,2-6,9H2,1H3,(H4,10,11,12);2*1H.
What are the key properties of 2-(4-aminoheptyl)guanidine;dihydrochloride?
2-(4-aminoheptyl)guanidine;dihydrochloride has a molecular weight of 245.20 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoheptyl)guanidine;dihydrochloride is sourced from PubChem (CID 167727612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).