CID 178104894

C34H46IMoN8O4- — CID 178104894

IUPAC—
SMILESCNC(=O)[C@H]1CC[C-](C)CN1c1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1c(I)nn2[C@@H](C)[C@@H]1CCCN1C.[Mo]
InChIInChI=1S/C34H46IN8O4.Mo/c1-20-11-12-24(32(44)36-3)42(19-20)30-25-28(35)39-43(21(2)23-10-8-16-41(23)4)31(25)38-29(37-30)26-22-9-7-14-33(27(22)47-40-26)13-5-6-15-34(33)45-17-18-46-34;/h21,23-24H,5-19H2,1-4H3,(H,36,44);/q-1;/t21-,23-,24+,33-;/m0./s1
InChIKeyJIWAZUXJEZTHPL-GLBLFDMZSA-N
MW853.64 g/mol
LogP4.94
Rot. Bonds5

About CID 178104894

CID 178104894 (PubChem CID 178104894) has the molecular formula C34H46IMoN8O4- and a molecular weight of 853.64 g/mol.

Molecular Properties

Compound NameCID 178104894
PubChem CID178104894
Molecular FormulaC34H46IMoN8O4-
Molecular Weight853.64 g/mol
Exact Mass855.17
IUPAC Name—
SMILESCNC(=O)[C@H]1CC[C-](C)CN1c1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1c(I)nn2[C@@H](C)[C@@H]1CCCN1C.[Mo]
InChIInChI=1S/C34H46IN8O4.Mo/c1-20-11-12-24(32(44)36-3)42(19-20)30-25-28(35)39-43(21(2)23-10-8-16-41(23)4)31(25)38-29(37-30)26-22-9-7-14-33(27(22)47-40-26)13-5-6-15-34(33)45-17-18-46-34;/h21,23-24H,5-19H2,1-4H3,(H,36,44);/q-1;/t21-,23-,24+,33-;/m0./s1
InChIKeyJIWAZUXJEZTHPL-GLBLFDMZSA-N
XLogP4.94
TPSA123.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178104894?
The IUPAC name of CID 178104894 (CID 178104894) is not available.
What is the SMILES notation for CID 178104894?
The canonical SMILES for CID 178104894 is CNC(=O)[C@H]1CC[C-](C)CN1c1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1c(I)nn2[C@@H](C)[C@@H]1CCCN1C.[Mo].
What is the InChIKey of CID 178104894?
The InChIKey is JIWAZUXJEZTHPL-GLBLFDMZSA-N. The full InChI is InChI=1S/C34H46IN8O4.Mo/c1-20-11-12-24(32(44)36-3)42(19-20)30-25-28(35)39-43(21(2)23-10-8-16-41(23)4)31(25)38-29(37-30)26-22-9-7-14-33(27(22)47-40-26)13-5-6-15-34(33)45-17-18-46-34;/h21,23-24H,5-19H2,1-4H3,(H,36,44);/q-1;/t21-,23-,24+,33-;/m0./s1.
What are the key properties of CID 178104894?
CID 178104894 has a molecular weight of 853.64 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178104894 is sourced from PubChem (CID 178104894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).