CID 159956073

C83H156K8N6O10+2 — CID 159956073

IUPAC—
SMILESC.C.CC(C)(CO)CCCCN.CC(C)(CO)CCCCNC(=O)NCCCCC(C)(CO)c1ccccc1.CC(CCCC/N=C/C=O)(COC1CCCCO1)c1ccccc1.CC(CCCC[NH3+])(COC1CCCCO1)c1ccccc1.CC(CO)(CCCC[NH3+])c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K]
InChIInChI=1S/C22H38N2O3.C20H29NO3.C18H29NO2.C13H21NO.C8H19NO.2CH4.8K.4H2.2H/c1-21(2,17-25)13-7-9-15-23-20(27)24-16-10-8-14-22(3,18-26)19-11-5-4-6-12-19;1-20(18-9-3-2-4-10-18,12-6-7-13-21-14-15-22)17-24-19-11-5-8-16-23-19;1-18(12-6-7-13-19,16-9-3-2-4-10-16)15-21-17-11-5-8-14-20-17;1-13(11-15,9-5-6-10-14)12-7-3-2-4-8-12;1-8(2,7-10)5-3-4-6-9;;;;;;;;;;;;;;;;/h4-6,11-12,25-26H,7-10,13-18H2,1-3H3,(H2,23,24,27);2-4,9-10,14-15,19H,5-8,11-13,16-17H2,1H3;2-4,9-10,17H,5-8,11-15,19H2,1H3;2-4,7-8,15H,5-6,9-11,14H2,1H3;10H,3-7,9H2,1-2H3;2*1H4;;;;;;;;;4*1H;;/q;;;;;;;;;;;;;2*+1;;;;;2*-1/p+2/b;21-14+;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;4*1+1D;;
InChIKeyXPRAKUWWZPWKKQ-WRSGHHQZSA-P
MW1719.03 g/mol
LogP7.11
Rot. Bonds42

About CID 159956073

CID 159956073 (PubChem CID 159956073) has the molecular formula C83H156K8N6O10+2 and a molecular weight of 1719.03 g/mol.

Molecular Properties

Compound NameCID 159956073
PubChem CID159956073
Molecular FormulaC83H156K8N6O10+2
Molecular Weight1719.03 g/mol
Exact Mass1716.95
IUPAC Name—
SMILESC.C.CC(C)(CO)CCCCN.CC(C)(CO)CCCCNC(=O)NCCCCC(C)(CO)c1ccccc1.CC(CCCC/N=C/C=O)(COC1CCCCO1)c1ccccc1.CC(CCCC[NH3+])(COC1CCCCO1)c1ccccc1.CC(CO)(CCCC[NH3+])c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K]
InChIInChI=1S/C22H38N2O3.C20H29NO3.C18H29NO2.C13H21NO.C8H19NO.2CH4.8K.4H2.2H/c1-21(2,17-25)13-7-9-15-23-20(27)24-16-10-8-14-22(3,18-26)19-11-5-4-6-12-19;1-20(18-9-3-2-4-10-18,12-6-7-13-21-14-15-22)17-24-19-11-5-8-16-23-19;1-18(12-6-7-13-19,16-9-3-2-4-10-16)15-21-17-11-5-8-14-20-17;1-13(11-15,9-5-6-10-14)12-7-3-2-4-8-12;1-8(2,7-10)5-3-4-6-9;;;;;;;;;;;;;;;;/h4-6,11-12,25-26H,7-10,13-18H2,1-3H3,(H2,23,24,27);2-4,9-10,14-15,19H,5-8,11-13,16-17H2,1H3;2-4,9-10,17H,5-8,11-15,19H2,1H3;2-4,7-8,15H,5-6,9-11,14H2,1H3;10H,3-7,9H2,1-2H3;2*1H4;;;;;;;;;4*1H;;/q;;;;;;;;;;;;;2*+1;;;;;2*-1/p+2/b;21-14+;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;4*1+1D;;
InChIKeyXPRAKUWWZPWKKQ-WRSGHHQZSA-P
XLogP7.11
TPSA269.70 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001719.03
LogP ≤ 57.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze CID 159956073 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-amino-2-methyl-2-phenylheptan-1-ol;methane;methyl 4-[(7-hydroxy-6-methyl-6-phenylheptyl)carbamoylamino]butanoate;methyl 4-(2-oxoethylideneamino)butanoate;molecular iodine;uranium
CID 157283886
(2S)-2-[(2R)-7-bromo-2-methyl-2-phenylheptoxy]oxane
CID 129363836
(2R)-2-[(2S)-5-bromo-2-methyl-2-phenylpentoxy]oxane
CID 129382393
5,5-dimethyl-6-(oxan-2-yloxy)hexan-1-amine
CID 11586665
5,5-dimethyl-6-[(2R)-oxan-2-yl]oxyhexan-1-amine
CID 129364883
benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
CID 175930994
2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
CID 159010066
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
disodium;2-(6-bromo-2,2-dimethylhexoxy)oxane;2-[6-[5,5-dimethyl-6-(oxan-2-yloxy)hexyl]sulfanyl-2,2-dimethylhexoxy]oxane;6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;sulfanide
CID 157116776
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413845

Frequently Asked Questions

What is the IUPAC name of CID 159956073?
The IUPAC name of CID 159956073 (CID 159956073) is not available.
What is the SMILES notation for CID 159956073?
The canonical SMILES for CID 159956073 is C.C.CC(C)(CO)CCCCN.CC(C)(CO)CCCCNC(=O)NCCCCC(C)(CO)c1ccccc1.CC(CCCC/N=C/C=O)(COC1CCCCO1)c1ccccc1.CC(CCCC[NH3+])(COC1CCCCO1)c1ccccc1.CC(CO)(CCCC[NH3+])c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H-].[H-].[K+].[K+].[K][K].[K][K].[K][K].
What is the InChIKey of CID 159956073?
The InChIKey is XPRAKUWWZPWKKQ-WRSGHHQZSA-P. The full InChI is InChI=1S/C22H38N2O3.C20H29NO3.C18H29NO2.C13H21NO.C8H19NO.2CH4.8K.4H2.2H/c1-21(2,17-25)13-7-9-15-23-20(27)24-16-10-8-14-22(3,18-26)19-11-5-4-6-12-19;1-20(18-9-3-2-4-10-18,12-6-7-13-21-14-15-22)17-24-19-11-5-8-16-23-19;1-18(12-6-7-13-19,16-9-3-2-4-10-16)15-21-17-11-5-8-14-20-17;1-13(11-15,9-5-6-10-14)12-7-3-2-4-8-12;1-8(2,7-10)5-3-4-6-9;;;;;;;;;;;;;;;;/h4-6,11-12,25-26H,7-10,13-18H2,1-3H3,(H2,23,24,27);2-4,9-10,14-15,19H,5-8,11-13,16-17H2,1H3;2-4,9-10,17H,5-8,11-15,19H2,1H3;2-4,7-8,15H,5-6,9-11,14H2,1H3;10H,3-7,9H2,1-2H3;2*1H4;;;;;;;;;4*1H;;/q;;;;;;;;;;;;;2*+1;;;;;2*-1/p+2/b;21-14+;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;4*1+1D;;.
What are the key properties of CID 159956073?
CID 159956073 has a molecular weight of 1719.03 g/mol, XLogP of 7.11, 42 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159956073 is sourced from PubChem (CID 159956073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).