CID 163904369

C60H85Cl7IN7O10S2 — CID 163904369

IUPAC—
SMILESC.C1CC2(CCN1)CC2.C=C(C)OCC.CC(=O)c1ccc(C(C)=O)c(N2CCC3(CC2)CC3)n1.CC(=O)c1ccc(Cl)nc1Cl.CC(=O)c1ccc(Cl)nc1N1CCC2(CC1)CC2.CS(=O)(O)(Cl)Cl.C[S+](C)(C)=O.O=C(O)c1ccc(Cl)nc1Cl.[I-]
InChIInChI=1S/C16H20N2O2.C14H17ClN2O.C7H5Cl2NO.C7H13N.C6H3Cl2NO2.C5H10O.C3H9OS.CH4Cl2O2S.CH4.HI/c1-11(19)13-3-4-14(12(2)20)17-15(13)18-9-7-16(5-6-16)8-10-18;1-10(18)11-2-3-12(15)16-13(11)17-8-6-14(4-5-14)7-9-17;1-4(11)5-2-3-6(8)10-7(5)9;1-2-7(1)3-5-8-6-4-7;7-4-2-1-3(6(10)11)5(8)9-4;1-4-6-5(2)3;1-5(2,3)4;1-6(2,3,4)5;;/h3-4H,5-10H2,1-2H3;2-3H,4-9H2,1H3;2-3H,1H3;8H,1-6H2;1-2H,(H,10,11);2,4H2,1,3H3;1-3H3;1H3,(H,4,5);1H4;1H/q;;;;;;+1;;;/p-1
InChIKeyJFWZYXWFWRGTMI-UHFFFAOYSA-M
MW1503.59 g/mol
LogP12.80
Rot. Bonds9

About CID 163904369

CID 163904369 (PubChem CID 163904369) has the molecular formula C60H85Cl7IN7O10S2 and a molecular weight of 1503.59 g/mol.

Molecular Properties

Compound NameCID 163904369
PubChem CID163904369
Molecular FormulaC60H85Cl7IN7O10S2
Molecular Weight1503.59 g/mol
Exact Mass1499.27
IUPAC Name—
SMILESC.C1CC2(CCN1)CC2.C=C(C)OCC.CC(=O)c1ccc(C(C)=O)c(N2CCC3(CC2)CC3)n1.CC(=O)c1ccc(Cl)nc1Cl.CC(=O)c1ccc(Cl)nc1N1CCC2(CC1)CC2.CS(=O)(O)(Cl)Cl.C[S+](C)(C)=O.O=C(O)c1ccc(Cl)nc1Cl.[I-]
InChIInChI=1S/C16H20N2O2.C14H17ClN2O.C7H5Cl2NO.C7H13N.C6H3Cl2NO2.C5H10O.C3H9OS.CH4Cl2O2S.CH4.HI/c1-11(19)13-3-4-14(12(2)20)17-15(13)18-9-7-16(5-6-16)8-10-18;1-10(18)11-2-3-12(15)16-13(11)17-8-6-14(4-5-14)7-9-17;1-4(11)5-2-3-6(8)10-7(5)9;1-2-7(1)3-5-8-6-4-7;7-4-2-1-3(6(10)11)5(8)9-4;1-4-6-5(2)3;1-5(2,3)4;1-6(2,3,4)5;;/h3-4H,5-10H2,1-2H3;2-3H,4-9H2,1H3;2-3H,1H3;8H,1-6H2;1-2H,(H,10,11);2,4H2,1,3H3;1-3H3;1H3,(H,4,5);1H4;1H/q;;;;;;+1;;;/p-1
InChIKeyJFWZYXWFWRGTMI-UHFFFAOYSA-M
XLogP12.80
TPSA239.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.59
LogP ≤ 512.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163904369?
The IUPAC name of CID 163904369 (CID 163904369) is not available.
What is the SMILES notation for CID 163904369?
The canonical SMILES for CID 163904369 is C.C1CC2(CCN1)CC2.C=C(C)OCC.CC(=O)c1ccc(C(C)=O)c(N2CCC3(CC2)CC3)n1.CC(=O)c1ccc(Cl)nc1Cl.CC(=O)c1ccc(Cl)nc1N1CCC2(CC1)CC2.CS(=O)(O)(Cl)Cl.C[S+](C)(C)=O.O=C(O)c1ccc(Cl)nc1Cl.[I-].
What is the InChIKey of CID 163904369?
The InChIKey is JFWZYXWFWRGTMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O2.C14H17ClN2O.C7H5Cl2NO.C7H13N.C6H3Cl2NO2.C5H10O.C3H9OS.CH4Cl2O2S.CH4.HI/c1-11(19)13-3-4-14(12(2)20)17-15(13)18-9-7-16(5-6-16)8-10-18;1-10(18)11-2-3-12(15)16-13(11)17-8-6-14(4-5-14)7-9-17;1-4(11)5-2-3-6(8)10-7(5)9;1-2-7(1)3-5-8-6-4-7;7-4-2-1-3(6(10)11)5(8)9-4;1-4-6-5(2)3;1-5(2,3)4;1-6(2,3,4)5;;/h3-4H,5-10H2,1-2H3;2-3H,4-9H2,1H3;2-3H,1H3;8H,1-6H2;1-2H,(H,10,11);2,4H2,1,3H3;1-3H3;1H3,(H,4,5);1H4;1H/q;;;;;;+1;;;/p-1.
What are the key properties of CID 163904369?
CID 163904369 has a molecular weight of 1503.59 g/mol, XLogP of 12.80, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163904369 is sourced from PubChem (CID 163904369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).