CID 158015033

C38H51Br2IN6O4S — CID 158015033

IUPAC—
SMILESCC1CC(C)CC2(C1)CC1(N=C(N)NC1=O)c1cc(Br)ccc1O2.CSC1=NC2(CC3(CC(C)CC(C)C3)Oc3ccc(Br)cc32)C(=O)N1C.I.N
InChIInChI=1S/C20H25BrN2O2S.C18H22BrN3O2.HI.H3N/c1-12-7-13(2)10-19(9-12)11-20(17(24)23(3)18(22-20)26-4)15-8-14(21)5-6-16(15)25-19;1-10-5-11(2)8-17(7-10)9-18(15(23)21-16(20)22-18)13-6-12(19)3-4-14(13)24-17;;/h5-6,8,12-13H,7,9-11H2,1-4H3;3-4,6,10-11H,5,7-9H2,1-2H3,(H3,20,21,22,23);1H;1H3
InChIKeyCSFSGWUUDOIZHA-UHFFFAOYSA-N
MW974.64 g/mol
LogP8.66
Rot. Bonds

About CID 158015033

CID 158015033 (PubChem CID 158015033) has the molecular formula C38H51Br2IN6O4S and a molecular weight of 974.64 g/mol.

Molecular Properties

Compound NameCID 158015033
PubChem CID158015033
Molecular FormulaC38H51Br2IN6O4S
Molecular Weight974.64 g/mol
Exact Mass972.11
IUPAC Name—
SMILESCC1CC(C)CC2(C1)CC1(N=C(N)NC1=O)c1cc(Br)ccc1O2.CSC1=NC2(CC3(CC(C)CC(C)C3)Oc3ccc(Br)cc32)C(=O)N1C.I.N
InChIInChI=1S/C20H25BrN2O2S.C18H22BrN3O2.HI.H3N/c1-12-7-13(2)10-19(9-12)11-20(17(24)23(3)18(22-20)26-4)15-8-14(21)5-6-16(15)25-19;1-10-5-11(2)8-17(7-10)9-18(15(23)21-16(20)22-18)13-6-12(19)3-4-14(13)24-17;;/h5-6,8,12-13H,7,9-11H2,1-4H3;3-4,6,10-11H,5,7-9H2,1-2H3,(H3,20,21,22,23);1H;1H3
InChIKeyCSFSGWUUDOIZHA-UHFFFAOYSA-N
XLogP8.66
TPSA153.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.64
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158015033?
The IUPAC name of CID 158015033 (CID 158015033) is not available.
What is the SMILES notation for CID 158015033?
The canonical SMILES for CID 158015033 is CC1CC(C)CC2(C1)CC1(N=C(N)NC1=O)c1cc(Br)ccc1O2.CSC1=NC2(CC3(CC(C)CC(C)C3)Oc3ccc(Br)cc32)C(=O)N1C.I.N.
What is the InChIKey of CID 158015033?
The InChIKey is CSFSGWUUDOIZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2S.C18H22BrN3O2.HI.H3N/c1-12-7-13(2)10-19(9-12)11-20(17(24)23(3)18(22-20)26-4)15-8-14(21)5-6-16(15)25-19;1-10-5-11(2)8-17(7-10)9-18(15(23)21-16(20)22-18)13-6-12(19)3-4-14(13)24-17;;/h5-6,8,12-13H,7,9-11H2,1-4H3;3-4,6,10-11H,5,7-9H2,1-2H3,(H3,20,21,22,23);1H;1H3.
What are the key properties of CID 158015033?
CID 158015033 has a molecular weight of 974.64 g/mol, XLogP of 8.66, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158015033 is sourced from PubChem (CID 158015033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).