[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride

C16H37ClN5O+ — CID 123286650

IUPAC[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
SMILESCCC(C)(CC)[NH2+]CNC(=O)C(C)(CCCCN)/N=C(\C)N.Cl
InChIInChI=1S/C16H35N5O.ClH/c1-6-15(4,7-2)20-12-19-14(22)16(5,21-13(3)18)10-8-9-11-17;/h20H,6-12,17H2,1-5H3,(H2,18,21)(H,19,22);1H/p+1
InChIKeyHFFVKRLMADDNIX-UHFFFAOYSA-O
MW350.96 g/mol
LogP0.89
Rot. Bonds11

About [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride

[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride (PubChem CID 123286650) has the molecular formula C16H37ClN5O+ and a molecular weight of 350.96 g/mol. Its IUPAC name is [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride.

Molecular Properties

Compound Name[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
PubChem CID123286650
Molecular FormulaC16H37ClN5O+
Molecular Weight350.96 g/mol
Exact Mass350.27
IUPAC Name[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
SMILESCCC(C)(CC)[NH2+]CNC(=O)C(C)(CCCCN)/N=C(\C)N.Cl
InChIInChI=1S/C16H35N5O.ClH/c1-6-15(4,7-2)20-12-19-14(22)16(5,21-13(3)18)10-8-9-11-17;/h20H,6-12,17H2,1-5H3,(H2,18,21)(H,19,22);1H/p+1
InChIKeyHFFVKRLMADDNIX-UHFFFAOYSA-O
XLogP0.89
TPSA110.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.96
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride with MolForge

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Related Compounds

2-amino-N-[5-[[2-amino-6-(1-aminoethylideneamino)-2-methylhexanoyl]amino]pentyl]-6-(1-aminoethylideneamino)-2-methylhexanamide
CID 9830413
2-[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium
CID 58262500
2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
CID 58264356
[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium
CID 58264359
6-amino-2-(1-aminoethylideneamino)-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]hexanamide
CID 58264360
2-[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
CID 123367759
2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride
CID 123840656
2-[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride
CID 157302484

Frequently Asked Questions

What is the IUPAC name of [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride?
The IUPAC name of [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride (CID 123286650) is [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride.
What is the SMILES notation for [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride?
The canonical SMILES for [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride is CCC(C)(CC)[NH2+]CNC(=O)C(C)(CCCCN)/N=C(\C)N.Cl.
What is the InChIKey of [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride?
The InChIKey is HFFVKRLMADDNIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H35N5O.ClH/c1-6-15(4,7-2)20-12-19-14(22)16(5,21-13(3)18)10-8-9-11-17;/h20H,6-12,17H2,1-5H3,(H2,18,21)(H,19,22);1H/p+1.
What are the key properties of [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride?
[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride has a molecular weight of 350.96 g/mol, XLogP of 0.89, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride is sourced from PubChem (CID 123286650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).