N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride

C18H21Cl2N5O2 — CID 173435863

IUPACN-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride
SMILESCl.Cl.[H]/N=C/N=C/N(C(C)=O)C1=C/C(=N/c2ccc(N(C)C)cc2)C=CC1=O
InChIInChI=1S/C18H19N5O2.2ClH/c1-13(24)23(12-20-11-19)17-10-15(6-9-18(17)25)21-14-4-7-16(8-5-14)22(2)3;;/h4-12,19H,1-3H3;2*1H/b19-11+,20-12+,21-15+;;
InChIKeySYCZKZZVPMCCGU-XWPJEUIBSA-N
MW410.31 g/mol
LogP3.18
Rot. Bonds5

About N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride

N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride (PubChem CID 173435863) has the molecular formula C18H21Cl2N5O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride
PubChem CID173435863
Molecular FormulaC18H21Cl2N5O2
Molecular Weight410.31 g/mol
Exact Mass409.11
IUPAC NameN-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride
SMILESCl.Cl.[H]/N=C/N=C/N(C(C)=O)C1=C/C(=N/c2ccc(N(C)C)cc2)C=CC1=O
InChIInChI=1S/C18H19N5O2.2ClH/c1-13(24)23(12-20-11-19)17-10-15(6-9-18(17)25)21-14-4-7-16(8-5-14)22(2)3;;/h4-12,19H,1-3H3;2*1H/b19-11+,20-12+,21-15+;;
InChIKeySYCZKZZVPMCCGU-XWPJEUIBSA-N
XLogP3.18
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride (CID 173435863) is N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride is Cl.Cl.[H]/N=C/N=C/N(C(C)=O)C1=C/C(=N/c2ccc(N(C)C)cc2)C=CC1=O.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride?
The InChIKey is SYCZKZZVPMCCGU-XWPJEUIBSA-N. The full InChI is InChI=1S/C18H19N5O2.2ClH/c1-13(24)23(12-20-11-19)17-10-15(6-9-18(17)25)21-14-4-7-16(8-5-14)22(2)3;;/h4-12,19H,1-3H3;2*1H/b19-11+,20-12+,21-15+;;.
What are the key properties of N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride?
N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride has a molecular weight of 410.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]-N-(methanimidoyliminomethyl)acetamide;dihydrochloride is sourced from PubChem (CID 173435863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).