2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride

C23H54ClN7 — CID 158154876

IUPAC2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride
SMILESCC(C)C[C@H](C)CN=C(N(C)C)N(C)C.CC(C)C[C@H](N)CN=C(N(C)C)N(C)C.Cl
InChIInChI=1S/C12H27N3.C11H26N4.ClH/c1-10(2)8-11(3)9-13-12(14(4)5)15(6)7;1-9(2)7-10(12)8-13-11(14(3)4)15(5)6;/h10-11H,8-9H2,1-7H3;9-10H,7-8,12H2,1-6H3;1H/t11-;10-;/m00./s1
InChIKeyDNMHBRGHYXFXMC-KTMNSOIXSA-N
MW464.19 g/mol
LogP3.41
Rot. Bonds8

About 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride

2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride (PubChem CID 158154876) has the molecular formula C23H54ClN7 and a molecular weight of 464.19 g/mol. Its IUPAC name is 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride
PubChem CID158154876
Molecular FormulaC23H54ClN7
Molecular Weight464.19 g/mol
Exact Mass463.41
IUPAC Name2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride
SMILESCC(C)C[C@H](C)CN=C(N(C)C)N(C)C.CC(C)C[C@H](N)CN=C(N(C)C)N(C)C.Cl
InChIInChI=1S/C12H27N3.C11H26N4.ClH/c1-10(2)8-11(3)9-13-12(14(4)5)15(6)7;1-9(2)7-10(12)8-13-11(14(3)4)15(5)6;/h10-11H,8-9H2,1-7H3;9-10H,7-8,12H2,1-6H3;1H/t11-;10-;/m00./s1
InChIKeyDNMHBRGHYXFXMC-KTMNSOIXSA-N
XLogP3.41
TPSA63.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-methylpropyl)-1,1,3,3-tetramethylguanidine
CID 102125400
1,1,3,3-tetramethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070254
1,1,3,3-tetramethyl-2-(5-methylhexyl)guanidine
CID 111813185
methyl 3-[bis(dimethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
CID 111097464
1,1,3,3-tetramethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111070558
1,1,3,3-tetramethyl-2-(2-propan-2-yloxyethyl)guanidine
CID 110032733
2,4-dimethyl-1-nitrosopentane
CID 143544578
(2S,4R)-2-fluoro-6-methylheptane-1,4-diamine
CID 176716912
1-N,4-dimethyl-1-N-propan-2-ylpentane-1,2-diamine
CID 43199687
(4R)-2-fluoro-6-methylheptane-1,4-diamine
CID 176716877
acetylene;2,4,6-trimethylheptane
CID 144531255
3-[bis(dimethylamino)methylideneamino]-N-propan-2-ylpropanamide;hydroiodide
CID 111043505

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride?
The IUPAC name of 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride (CID 158154876) is 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride.
What is the SMILES notation for 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride?
The canonical SMILES for 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride is CC(C)C[C@H](C)CN=C(N(C)C)N(C)C.CC(C)C[C@H](N)CN=C(N(C)C)N(C)C.Cl.
What is the InChIKey of 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride?
The InChIKey is DNMHBRGHYXFXMC-KTMNSOIXSA-N. The full InChI is InChI=1S/C12H27N3.C11H26N4.ClH/c1-10(2)8-11(3)9-13-12(14(4)5)15(6)7;1-9(2)7-10(12)8-13-11(14(3)4)15(5)6;/h10-11H,8-9H2,1-7H3;9-10H,7-8,12H2,1-6H3;1H/t11-;10-;/m00./s1.
What are the key properties of 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride?
2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride has a molecular weight of 464.19 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-4-methylpentyl]-1,1,3,3-tetramethylguanidine;2-[(2S)-2,4-dimethylpentyl]-1,1,3,3-tetramethylguanidine;hydrochloride is sourced from PubChem (CID 158154876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).