CID 177002301

C27H43BN2O3SU+ — CID 177002301

IUPAC—
SMILESC=C(C)/C(C)=[C-]\C.[B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1.[CH3-].[U+2]
InChIInChI=1S/C19H28BN2O3S.C7H11.CH3.U/c1-13-12-26-17(18(20)25-5)16(13)21-15(24)11-22(10-14(2)23)8-6-19(3,4)7-9-22;1-5-7(4)6(2)3;;/h12H,6-11H2,1-5H3;2H2,1,3-4H3;1H3;/q;2*-1;+2/p+1
InChIKeyYKTSILYSXPGARG-UHFFFAOYSA-O
MW724.56 g/mol
LogP5.30
Rot. Bonds8

About CID 177002301

CID 177002301 (PubChem CID 177002301) has the molecular formula C27H43BN2O3SU+ and a molecular weight of 724.56 g/mol.

Molecular Properties

Compound NameCID 177002301
PubChem CID177002301
Molecular FormulaC27H43BN2O3SU+
Molecular Weight724.56 g/mol
Exact Mass724.36
IUPAC Name—
SMILESC=C(C)/C(C)=[C-]\C.[B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1.[CH3-].[U+2]
InChIInChI=1S/C19H28BN2O3S.C7H11.CH3.U/c1-13-12-26-17(18(20)25-5)16(13)21-15(24)11-22(10-14(2)23)8-6-19(3,4)7-9-22;1-5-7(4)6(2)3;;/h12H,6-11H2,1-5H3;2H2,1,3-4H3;1H3;/q;2*-1;+2/p+1
InChIKeyYKTSILYSXPGARG-UHFFFAOYSA-O
XLogP5.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,4-dimethylpiperidin-1-yl)-N-[2-(hydroxymethyl)-4-methylthiophen-3-yl]acetamide
CID 176323565
Methyl 3-[[2-(4,4-dimethylpiperidin-1-yl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 176328965
Methyl 4-methyl-3-[[2-(4-methyl-4-prop-1-en-2-ylpiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 177002242
N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]-2-pyrrolidin-1-ylacetamide
CID 177002330
Methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 177002256
2-[4-(2,2-dimethylpropoxy)-1-(2-oxopropyl)piperidin-1-ium-1-yl]-N-[2-(1-methoxyethenyl)-4-methylthiophen-3-yl]acetamide
CID 177002258
CID 177002302
CID 177002302
CID 177002403
CID 177002403
Methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
CID 177002449

Frequently Asked Questions

What is the IUPAC name of CID 177002301?
The IUPAC name of CID 177002301 (CID 177002301) is not available.
What is the SMILES notation for CID 177002301?
The canonical SMILES for CID 177002301 is C=C(C)/C(C)=[C-]\C.[B]=C(OC)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1.[CH3-].[U+2].
What is the InChIKey of CID 177002301?
The InChIKey is YKTSILYSXPGARG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28BN2O3S.C7H11.CH3.U/c1-13-12-26-17(18(20)25-5)16(13)21-15(24)11-22(10-14(2)23)8-6-19(3,4)7-9-22;1-5-7(4)6(2)3;;/h12H,6-11H2,1-5H3;2H2,1,3-4H3;1H3;/q;2*-1;+2/p+1.
What are the key properties of CID 177002301?
CID 177002301 has a molecular weight of 724.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177002301 is sourced from PubChem (CID 177002301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).