N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide

C33H35N5 — CID 126518777

IUPACN'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide
SMILESC=C/C=C\C=C(/C)C/N=C(\N=C(/N)c1cncc(C(=C/C)/C=N/C)c1)c1c(C)cccc1-c1ccccc1
InChIInChI=1S/C33H35N5/c1-6-8-10-14-24(3)20-37-33(31-25(4)15-13-18-30(31)27-16-11-9-12-17-27)38-32(34)29-19-28(22-36-23-29)26(7-2)21-35-5/h6-19,21-23H,1,20H2,2-5H3,(H2,34,37,38)/b10-8-,24-14+,26-7+,35-21+
InChIKeyHBYBAJIXBGKBON-GACWXEQCSA-N
MW501.68 g/mol
LogP7.00
Rot. Bonds9

About N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide

N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide (PubChem CID 126518777) has the molecular formula C33H35N5 and a molecular weight of 501.68 g/mol. Its IUPAC name is N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide
PubChem CID126518777
Molecular FormulaC33H35N5
Molecular Weight501.68 g/mol
Exact Mass501.29
IUPAC NameN'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide
SMILESC=C/C=C\C=C(/C)C/N=C(\N=C(/N)c1cncc(C(=C/C)/C=N/C)c1)c1c(C)cccc1-c1ccccc1
InChIInChI=1S/C33H35N5/c1-6-8-10-14-24(3)20-37-33(31-25(4)15-13-18-30(31)27-16-11-9-12-17-27)38-32(34)29-19-28(22-36-23-29)26(7-2)21-35-5/h6-19,21-23H,1,20H2,2-5H3,(H2,34,37,38)/b10-8-,24-14+,26-7+,35-21+
InChIKeyHBYBAJIXBGKBON-GACWXEQCSA-N
XLogP7.00
TPSA75.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide?
The IUPAC name of N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide (CID 126518777) is N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide.
What is the SMILES notation for N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide?
The canonical SMILES for N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide is C=C/C=C\C=C(/C)C/N=C(\N=C(/N)c1cncc(C(=C/C)/C=N/C)c1)c1c(C)cccc1-c1ccccc1.
What is the InChIKey of N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide?
The InChIKey is HBYBAJIXBGKBON-GACWXEQCSA-N. The full InChI is InChI=1S/C33H35N5/c1-6-8-10-14-24(3)20-37-33(31-25(4)15-13-18-30(31)27-16-11-9-12-17-27)38-32(34)29-19-28(22-36-23-29)26(7-2)21-35-5/h6-19,21-23H,1,20H2,2-5H3,(H2,34,37,38)/b10-8-,24-14+,26-7+,35-21+.
What are the key properties of N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide?
N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide has a molecular weight of 501.68 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide is sourced from PubChem (CID 126518777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).