6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide

C28H35N4O3+ — CID 170355773

IUPAC6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide
SMILES[H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C3CC3)[n+]2O)=C\C1=C\N=C\C1CCC(C2CC2)CC1
InChIInChI=1S/C28H34N4O3/c1-2-35-27-15-23(29)22(17-30-16-18-6-8-19(9-7-18)20-10-11-20)14-24(27)31-28(33)26-5-3-4-25(32(26)34)21-12-13-21/h3-5,14-21,29H,2,6-13H2,1H3,(H-,31,33,34)/p+1/b29-23+
InChIKeyQSFBCZYKAHQCHD-BYNJWEBRSA-O
MW475.61 g/mol
LogP4.83
Rot. Bonds8

About 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide

6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170355773) has the molecular formula C28H35N4O3+ and a molecular weight of 475.61 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170355773
Molecular FormulaC28H35N4O3+
Molecular Weight475.61 g/mol
Exact Mass475.27
IUPAC Name6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide
SMILES[H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C3CC3)[n+]2O)=C\C1=C\N=C\C1CCC(C2CC2)CC1
InChIInChI=1S/C28H34N4O3/c1-2-35-27-15-23(29)22(17-30-16-18-6-8-19(9-7-18)20-10-11-20)14-24(27)31-28(33)26-5-3-4-25(32(26)34)21-12-13-21/h3-5,14-21,29H,2,6-13H2,1H3,(H-,31,33,34)/p+1/b29-23+
InChIKeyQSFBCZYKAHQCHD-BYNJWEBRSA-O
XLogP4.83
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide (CID 170355773) is 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide is [H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C3CC3)[n+]2O)=C\C1=C\N=C\C1CCC(C2CC2)CC1.
What is the InChIKey of 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is QSFBCZYKAHQCHD-BYNJWEBRSA-O. The full InChI is InChI=1S/C28H34N4O3/c1-2-35-27-15-23(29)22(17-30-16-18-6-8-19(9-7-18)20-10-11-20)14-24(27)31-28(33)26-5-3-4-25(32(26)34)21-12-13-21/h3-5,14-21,29H,2,6-13H2,1H3,(H-,31,33,34)/p+1/b29-23+.
What are the key properties of 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide?
6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170355773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).