CID 176946533

C38H45IN11O2S- — CID 176946533

IUPAC—
SMILESC[C@H]1CN(CC2CC2)CCCN1c1nc(-c2onc3c2CC[I-][C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CCC3(CCN3C(=O)n3ccnc3)C2)n1
InChIInChI=1S/C38H45IN11O2S/c1-24-20-46(21-25-5-6-25)13-3-14-49(24)35-43-28(18-30(44-35)47-15-9-37(22-47)10-16-50(37)36(51)48-17-12-42-23-48)32-26-7-11-39-38(33(26)45-52-32)8-2-4-29-31(38)27(19-40)34(41)53-29/h12,17-18,23-25H,2-11,13-16,20-22,41H2,1H3/q-1/t24-,37?,38+/m0/s1
InChIKeyNAQAHXLHICUZAJ-DWIFQPESSA-N
MW846.82 g/mol
LogP1.70
Rot. Bonds5

About CID 176946533

CID 176946533 (PubChem CID 176946533) has the molecular formula C38H45IN11O2S- and a molecular weight of 846.82 g/mol.

Molecular Properties

Compound NameCID 176946533
PubChem CID176946533
Molecular FormulaC38H45IN11O2S-
Molecular Weight846.82 g/mol
Exact Mass846.25
IUPAC Name—
SMILESC[C@H]1CN(CC2CC2)CCCN1c1nc(-c2onc3c2CC[I-][C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CCC3(CCN3C(=O)n3ccnc3)C2)n1
InChIInChI=1S/C38H45IN11O2S/c1-24-20-46(21-25-5-6-25)13-3-14-49(24)35-43-28(18-30(44-35)47-15-9-37(22-47)10-16-50(37)36(51)48-17-12-42-23-48)32-26-7-11-39-38(33(26)45-52-32)8-2-4-29-31(38)27(19-40)34(41)53-29/h12,17-18,23-25H,2-11,13-16,20-22,41H2,1H3/q-1/t24-,37?,38+/m0/s1
InChIKeyNAQAHXLHICUZAJ-DWIFQPESSA-N
XLogP1.70
TPSA149.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.82
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176946533?
The IUPAC name of CID 176946533 (CID 176946533) is not available.
What is the SMILES notation for CID 176946533?
The canonical SMILES for CID 176946533 is C[C@H]1CN(CC2CC2)CCCN1c1nc(-c2onc3c2CC[I-][C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CCC3(CCN3C(=O)n3ccnc3)C2)n1.
What is the InChIKey of CID 176946533?
The InChIKey is NAQAHXLHICUZAJ-DWIFQPESSA-N. The full InChI is InChI=1S/C38H45IN11O2S/c1-24-20-46(21-25-5-6-25)13-3-14-49(24)35-43-28(18-30(44-35)47-15-9-37(22-47)10-16-50(37)36(51)48-17-12-42-23-48)32-26-7-11-39-38(33(26)45-52-32)8-2-4-29-31(38)27(19-40)34(41)53-29/h12,17-18,23-25H,2-11,13-16,20-22,41H2,1H3/q-1/t24-,37?,38+/m0/s1.
What are the key properties of CID 176946533?
CID 176946533 has a molecular weight of 846.82 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176946533 is sourced from PubChem (CID 176946533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).