4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride

C26H54Cl2N2O2S2 — CID 88637784

IUPAC4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride
SMILESCC(C)CC(N)C(=O)CCSCCCCCCCCCCSCCC(=O)C(N)CC(C)C.Cl.Cl
InChIInChI=1S/C26H52N2O2S2.2ClH/c1-21(2)19-23(27)25(29)13-17-31-15-11-9-7-5-6-8-10-12-16-32-18-14-26(30)24(28)20-22(3)4;;/h21-24H,5-20,27-28H2,1-4H3;2*1H
InChIKeyLBVFWKPFIBLECA-UHFFFAOYSA-N
MW561.77 g/mol
LogP7.08
Rot. Bonds23

About 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride

4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride (PubChem CID 88637784) has the molecular formula C26H54Cl2N2O2S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride
PubChem CID88637784
Molecular FormulaC26H54Cl2N2O2S2
Molecular Weight561.77 g/mol
Exact Mass560.30
IUPAC Name4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride
SMILESCC(C)CC(N)C(=O)CCSCCCCCCCCCCSCCC(=O)C(N)CC(C)C.Cl.Cl
InChIInChI=1S/C26H52N2O2S2.2ClH/c1-21(2)19-23(27)25(29)13-17-31-15-11-9-7-5-6-8-10-12-16-32-18-14-26(30)24(28)20-22(3)4;;/h21-24H,5-20,27-28H2,1-4H3;2*1H
InChIKeyLBVFWKPFIBLECA-UHFFFAOYSA-N
XLogP7.08
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride with MolForge

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Related Compounds

(4S)-4,23-diamino-2-methyltricosan-5-one
CID 150736114
4-amino-2-methyltetradecan-5-one
CID 116553430
(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
CID 57076326
(3S)-3-amino-1-hydroxy-5-methylhexan-2-one
CID 52947679
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide
CID 88637060

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride?
The IUPAC name of 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride (CID 88637784) is 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride is CC(C)CC(N)C(=O)CCSCCCCCCCCCCSCCC(=O)C(N)CC(C)C.Cl.Cl.
What is the InChIKey of 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride?
The InChIKey is LBVFWKPFIBLECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O2S2.2ClH/c1-21(2)19-23(27)25(29)13-17-31-15-11-9-7-5-6-8-10-12-16-32-18-14-26(30)24(28)20-22(3)4;;/h21-24H,5-20,27-28H2,1-4H3;2*1H.
What are the key properties of 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride?
4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride has a molecular weight of 561.77 g/mol, XLogP of 7.08, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[10-(4-amino-6-methyl-3-oxoheptyl)sulfanyldecylsulfanyl]-6-methylheptan-3-one;dihydrochloride is sourced from PubChem (CID 88637784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).