CID 178155957

C27H29F3N6O+ — CID 178155957

IUPAC—
SMILESCC1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C27H29F3N6O/c1-17-11-34(12-17)13-18-9-22(27(28,29)30)23-15-35(26(37)36(23)14-18)21-8-4-7-20(10-21)24(19-5-3-6-19)25-32-31-16-33(25)2/h4,7-10,14-17,19,24H,3,5-6,11-13H2,1-2H3/q+1/t24-/m1/s1
InChIKeyYBOZQJHUXYETOP-XMMPIXPASA-N
MW510.56 g/mol
LogP5.07
Rot. Bonds6

About CID 178155957

CID 178155957 (PubChem CID 178155957) has the molecular formula C27H29F3N6O+ and a molecular weight of 510.56 g/mol.

Molecular Properties

Compound NameCID 178155957
PubChem CID178155957
Molecular FormulaC27H29F3N6O+
Molecular Weight510.56 g/mol
Exact Mass510.23
IUPAC Name—
SMILESCC1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C27H29F3N6O/c1-17-11-34(12-17)13-18-9-22(27(28,29)30)23-15-35(26(37)36(23)14-18)21-8-4-7-20(10-21)24(19-5-3-6-19)25-32-31-16-33(25)2/h4,7-10,14-17,19,24H,3,5-6,11-13H2,1-2H3/q+1/t24-/m1/s1
InChIKeyYBOZQJHUXYETOP-XMMPIXPASA-N
XLogP5.07
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178155957?
The IUPAC name of CID 178155957 (CID 178155957) is not available.
What is the SMILES notation for CID 178155957?
The canonical SMILES for CID 178155957 is CC1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)C1.
What is the InChIKey of CID 178155957?
The InChIKey is YBOZQJHUXYETOP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-17-11-34(12-17)13-18-9-22(27(28,29)30)23-15-35(26(37)36(23)14-18)21-8-4-7-20(10-21)24(19-5-3-6-19)25-32-31-16-33(25)2/h4,7-10,14-17,19,24H,3,5-6,11-13H2,1-2H3/q+1/t24-/m1/s1.
What are the key properties of CID 178155957?
CID 178155957 has a molecular weight of 510.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178155957 is sourced from PubChem (CID 178155957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).