N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride

C27H30Cl2N8O — CID 86621649

IUPACN-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride
SMILESC/C(=N/N=C(N)N)c1cccc(NC(=O)c2ccc(Nc3ccnc4ccc(N(C)C)cc34)cc2)c1.Cl.Cl
InChIInChI=1S/C27H28N8O.2ClH/c1-17(33-34-27(28)29)19-5-4-6-21(15-19)32-26(36)18-7-9-20(10-8-18)31-25-13-14-30-24-12-11-22(35(2)3)16-23(24)25;;/h4-16H,1-3H3,(H,30,31)(H,32,36)(H4,28,29,34);2*1H/b33-17-;;
InChIKeyRMZINIQKZLWZSL-BIIXADDRSA-N
MW553.50 g/mol
LogP5.14
Rot. Bonds7

About N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride

N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride (PubChem CID 86621649) has the molecular formula C27H30Cl2N8O and a molecular weight of 553.50 g/mol. Its IUPAC name is N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride
PubChem CID86621649
Molecular FormulaC27H30Cl2N8O
Molecular Weight553.50 g/mol
Exact Mass552.19
IUPAC NameN-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride
SMILESC/C(=N/N=C(N)N)c1cccc(NC(=O)c2ccc(Nc3ccnc4ccc(N(C)C)cc34)cc2)c1.Cl.Cl
InChIInChI=1S/C27H28N8O.2ClH/c1-17(33-34-27(28)29)19-5-4-6-21(15-19)32-26(36)18-7-9-20(10-8-18)31-25-13-14-30-24-12-11-22(35(2)3)16-23(24)25;;/h4-16H,1-3H3,(H,30,31)(H,32,36)(H4,28,29,34);2*1H/b33-17-;;
InChIKeyRMZINIQKZLWZSL-BIIXADDRSA-N
XLogP5.14
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide
CID 58472452
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]benzamide
CID 142700397
4-amino-N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide;N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide;methane
CID 172943021
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
CID 71659966
N-(5-anilino-2-pyridinyl)-6-[[6-(dimethylamino)quinolin-4-yl]amino]pyridine-3-carboxamide
CID 157044230
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 90897121
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
4-[[6-(dimethylamino)quinolin-4-yl]amino]benzaldehyde
CID 157043577
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide
CID 24858115

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride?
The IUPAC name of N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride (CID 86621649) is N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride.
What is the SMILES notation for N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride?
The canonical SMILES for N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride is C/C(=N/N=C(N)N)c1cccc(NC(=O)c2ccc(Nc3ccnc4ccc(N(C)C)cc34)cc2)c1.Cl.Cl.
What is the InChIKey of N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride?
The InChIKey is RMZINIQKZLWZSL-BIIXADDRSA-N. The full InChI is InChI=1S/C27H28N8O.2ClH/c1-17(33-34-27(28)29)19-5-4-6-21(15-19)32-26(36)18-7-9-20(10-8-18)31-25-13-14-30-24-12-11-22(35(2)3)16-23(24)25;;/h4-16H,1-3H3,(H,30,31)(H,32,36)(H4,28,29,34);2*1H/b33-17-;;.
What are the key properties of N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride?
N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride has a molecular weight of 553.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride is sourced from PubChem (CID 86621649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).