2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine

C44H68N6O6+2 — CID 160531319

IUPAC2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine
SMILESCc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.NCCN.[NH3+]CC[NH3+]
InChIInChI=1S/2C20H25NO3.2C2H8N2/c2*1-14-6-7-16(12-18(14)24-17-4-2-3-5-17)20(13-21)10-8-15(9-11-20)19(22)23;2*3-1-2-4/h2*6-7,12,15,17H,2-5,8-11H2,1H3,(H,22,23);2*1-4H2/p+2
InChIKeyQVOQFVSNJWERTD-UHFFFAOYSA-P
MW777.06 g/mol
LogP5.08
Rot. Bonds10

About 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine

2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine (PubChem CID 160531319) has the molecular formula C44H68N6O6+2 and a molecular weight of 777.06 g/mol. Its IUPAC name is 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine.

Molecular Properties

Compound Name2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine
PubChem CID160531319
Molecular FormulaC44H68N6O6+2
Molecular Weight777.06 g/mol
Exact Mass776.52
IUPAC Name2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine
SMILESCc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.NCCN.[NH3+]CC[NH3+]
InChIInChI=1S/2C20H25NO3.2C2H8N2/c2*1-14-6-7-16(12-18(14)24-17-4-2-3-5-17)20(13-21)10-8-15(9-11-20)19(22)23;2*3-1-2-4/h2*6-7,12,15,17H,2-5,8-11H2,1H3,(H,22,23);2*1-4H2/p+2
InChIKeyQVOQFVSNJWERTD-UHFFFAOYSA-P
XLogP5.08
TPSA247.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 55.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-(bromomethyl)-2-methoxy-1-methylbenzene;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(3-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 91411293
4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 142985403
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
ethyl 2-[4-cyano-4-(3-cyclopentyloxy-4-ethoxyphenyl)piperidin-1-yl]acetate
CID 10201007
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 173301626
2-[4-cyano-4-[3-cyclopentyloxy-4-(fluoromethoxy)phenyl]piperidin-1-yl]acetic acid;hydrate
CID 11200249
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
CID 57113965

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine?
The IUPAC name of 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine (CID 160531319) is 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine.
What is the SMILES notation for 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine?
The canonical SMILES for 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine is Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.NCCN.[NH3+]CC[NH3+].
What is the InChIKey of 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine?
The InChIKey is QVOQFVSNJWERTD-UHFFFAOYSA-P. The full InChI is InChI=1S/2C20H25NO3.2C2H8N2/c2*1-14-6-7-16(12-18(14)24-17-4-2-3-5-17)20(13-21)10-8-15(9-11-20)19(22)23;2*3-1-2-4/h2*6-7,12,15,17H,2-5,8-11H2,1H3,(H,22,23);2*1-4H2/p+2.
What are the key properties of 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine?
2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine has a molecular weight of 777.06 g/mol, XLogP of 5.08, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine is sourced from PubChem (CID 160531319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).