chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride

C30H44Cl2N14O4 — CID 162067943

IUPACchloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride
SMILESCC1(C)CCN(c2ccc(C(=O)O)cc2)CC1.CCOC(=O)c1ccc(N2CCC(C)(C)CC2)cc1.Cl.[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
InChIInChI=1S/C16H23NO2.C14H19NO2.ClHN12.ClH/c1-4-19-15(18)13-5-7-14(8-6-13)17-11-9-16(2,3)10-12-17;1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17;1-3-5-7-9-11-13-12-10-8-6-4-2;/h5-8H,4,9-12H2,1-3H3;3-6H,7-10H2,1-2H3,(H,16,17);2H;1H/b;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;
InChIKeyOEMGOZHIUCSMBZ-KXRDJHBCSA-N
MW735.68 g/mol
LogP9.93
Rot. Bonds10

About chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride

chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride (PubChem CID 162067943) has the molecular formula C30H44Cl2N14O4 and a molecular weight of 735.68 g/mol. Its IUPAC name is chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride.

Molecular Properties

Compound Namechloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride
PubChem CID162067943
Molecular FormulaC30H44Cl2N14O4
Molecular Weight735.68 g/mol
Exact Mass734.30
IUPAC Namechloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride
SMILESCC1(C)CCN(c2ccc(C(=O)O)cc2)CC1.CCOC(=O)c1ccc(N2CCC(C)(C)CC2)cc1.Cl.[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
InChIInChI=1S/C16H23NO2.C14H19NO2.ClHN12.ClH/c1-4-19-15(18)13-5-7-14(8-6-13)17-11-9-16(2,3)10-12-17;1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17;1-3-5-7-9-11-13-12-10-8-6-4-2;/h5-8H,4,9-12H2,1-3H3;3-6H,7-10H2,1-2H3,(H,16,17);2H;1H/b;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;
InChIKeyOEMGOZHIUCSMBZ-KXRDJHBCSA-N
XLogP9.93
TPSA229.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.68
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
CID 86662015
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
CID 141014623
ethyl 4-[4-methoxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]benzoate
CID 67144991

Frequently Asked Questions

What is the IUPAC name of chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride?
The IUPAC name of chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride (CID 162067943) is chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride.
What is the SMILES notation for chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride?
The canonical SMILES for chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride is CC1(C)CCN(c2ccc(C(=O)O)cc2)CC1.CCOC(=O)c1ccc(N2CCC(C)(C)CC2)cc1.Cl.[H]/N=N/N=N/N=N/N=N/N=N/N=NCl.
What is the InChIKey of chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride?
The InChIKey is OEMGOZHIUCSMBZ-KXRDJHBCSA-N. The full InChI is InChI=1S/C16H23NO2.C14H19NO2.ClHN12.ClH/c1-4-19-15(18)13-5-7-14(8-6-13)17-11-9-16(2,3)10-12-17;1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17;1-3-5-7-9-11-13-12-10-8-6-4-2;/h5-8H,4,9-12H2,1-3H3;3-6H,7-10H2,1-2H3,(H,16,17);2H;1H/b;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;.
What are the key properties of chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride?
chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride has a molecular weight of 735.68 g/mol, XLogP of 9.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;hydrochloride is sourced from PubChem (CID 162067943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).