CID 158120690

C47H79Cl6N9O3 — CID 158120690

IUPAC—
SMILESC.CC(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.CC=O.CCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C(C)=O.CCNCCN1CCN(c2cccc(Cl)c2Cl)CC1.[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/C16H23Cl2N3O.C14H19Cl2N3O.C14H21Cl2N3.C2H4O.CH4.4H2/c1-3-20(13(2)22)10-7-19-8-11-21(12-9-19)15-6-4-5-14(17)16(15)18;1-11(20)17-5-6-18-7-9-19(10-8-18)13-4-2-3-12(15)14(13)16;1-2-17-6-7-18-8-10-19(11-9-18)13-5-3-4-12(15)14(13)16;1-2-3;;;;;/h4-6H,3,7-12H2,1-2H3;2-4H,5-10H2,1H3,(H,17,20);3-5,17H,2,6-11H2,1H3;2H,1H3;1H4;4*1H/i;;;;;2*1+1D;2*1+1
InChIKeyFROKXHNGJXUKAV-JJTKNYLSSA-N
MW1036.96 g/mol
LogP9.79
Rot. Bonds14

About CID 158120690

CID 158120690 (PubChem CID 158120690) has the molecular formula C47H79Cl6N9O3 and a molecular weight of 1036.96 g/mol.

Molecular Properties

Compound NameCID 158120690
PubChem CID158120690
Molecular FormulaC47H79Cl6N9O3
Molecular Weight1036.96 g/mol
Exact Mass1033.48
IUPAC Name—
SMILESC.CC(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.CC=O.CCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C(C)=O.CCNCCN1CCN(c2cccc(Cl)c2Cl)CC1.[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/C16H23Cl2N3O.C14H19Cl2N3O.C14H21Cl2N3.C2H4O.CH4.4H2/c1-3-20(13(2)22)10-7-19-8-11-21(12-9-19)15-6-4-5-14(17)16(15)18;1-11(20)17-5-6-18-7-9-19(10-8-18)13-4-2-3-12(15)14(13)16;1-2-17-6-7-18-8-10-19(11-9-18)13-5-3-4-12(15)14(13)16;1-2-3;;;;;/h4-6H,3,7-12H2,1-2H3;2-4H,5-10H2,1H3,(H,17,20);3-5,17H,2,6-11H2,1H3;2H,1H3;1H4;4*1H/i;;;;;2*1+1D;2*1+1
InChIKeyFROKXHNGJXUKAV-JJTKNYLSSA-N
XLogP9.79
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.96
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-pyridin-3-ylpyrrole-3-carboxamide
CID 45278726
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of CID 158120690?
The IUPAC name of CID 158120690 (CID 158120690) is not available.
What is the SMILES notation for CID 158120690?
The canonical SMILES for CID 158120690 is C.CC(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.CC=O.CCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C(C)=O.CCNCCN1CCN(c2cccc(Cl)c2Cl)CC1.[2H][2H].[2H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 158120690?
The InChIKey is FROKXHNGJXUKAV-JJTKNYLSSA-N. The full InChI is InChI=1S/C16H23Cl2N3O.C14H19Cl2N3O.C14H21Cl2N3.C2H4O.CH4.4H2/c1-3-20(13(2)22)10-7-19-8-11-21(12-9-19)15-6-4-5-14(17)16(15)18;1-11(20)17-5-6-18-7-9-19(10-8-18)13-4-2-3-12(15)14(13)16;1-2-17-6-7-18-8-10-19(11-9-18)13-5-3-4-12(15)14(13)16;1-2-3;;;;;/h4-6H,3,7-12H2,1-2H3;2-4H,5-10H2,1H3,(H,17,20);3-5,17H,2,6-11H2,1H3;2H,1H3;1H4;4*1H/i;;;;;2*1+1D;2*1+1.
What are the key properties of CID 158120690?
CID 158120690 has a molecular weight of 1036.96 g/mol, XLogP of 9.79, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158120690 is sourced from PubChem (CID 158120690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).