ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide

C27H40N6O — CID 142299291

IUPACethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide
SMILESC=CC.CC.N/C(=N\c1ccc(OCCCCCCCCn2cncn2)cc1)c1ccccn1
InChIInChI=1S/C22H28N6O.C3H6.C2H6/c23-22(21-9-5-6-14-25-21)27-19-10-12-20(13-11-19)29-16-8-4-2-1-3-7-15-28-18-24-17-26-28;1-3-2;1-2/h5-6,9-14,17-18H,1-4,7-8,15-16H2,(H2,23,27);3H,1H2,2H3;1-2H3
InChIKeyXRBUJOCOUVQQEQ-UHFFFAOYSA-N
MW464.66 g/mol
LogP6.35
Rot. Bonds12

About ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide

ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide (PubChem CID 142299291) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Nameethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide
PubChem CID142299291
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Nameethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide
SMILESC=CC.CC.N/C(=N\c1ccc(OCCCCCCCCn2cncn2)cc1)c1ccccn1
InChIInChI=1S/C22H28N6O.C3H6.C2H6/c23-22(21-9-5-6-14-25-21)27-19-10-12-20(13-11-19)29-16-8-4-2-1-3-7-15-28-18-24-17-26-28;1-3-2;1-2/h5-6,9-14,17-18H,1-4,7-8,15-16H2,(H2,23,27);3H,1H2,2H3;1-2H3
InChIKeyXRBUJOCOUVQQEQ-UHFFFAOYSA-N
XLogP6.35
TPSA91.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide?
The IUPAC name of ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide (CID 142299291) is ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide.
What is the SMILES notation for ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide?
The canonical SMILES for ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide is C=CC.CC.N/C(=N\c1ccc(OCCCCCCCCn2cncn2)cc1)c1ccccn1.
What is the InChIKey of ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide?
The InChIKey is XRBUJOCOUVQQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.C3H6.C2H6/c23-22(21-9-5-6-14-25-21)27-19-10-12-20(13-11-19)29-16-8-4-2-1-3-7-15-28-18-24-17-26-28;1-3-2;1-2/h5-6,9-14,17-18H,1-4,7-8,15-16H2,(H2,23,27);3H,1H2,2H3;1-2H3.
What are the key properties of ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide?
ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide has a molecular weight of 464.66 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-1-ene;N'-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 142299291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).