acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene

C25H30N4O — CID 143165766

IUPACacetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene
SMILESC#C.C=CCOC.[H]/N=C(\N=N\[H])c1ccc2c(c1)-c1ccccc1CN2C/C(C)=C/C
InChIInChI=1S/C19H20N4.C4H8O.C2H2/c1-3-13(2)11-23-12-15-6-4-5-7-16(15)17-10-14(19(20)22-21)8-9-18(17)23;1-3-4-5-2;1-2/h3-10,20-21H,11-12H2,1-2H3;3H,1,4H2,2H3;1-2H/b13-3+,20-19-,22-21+;;
InChIKeyMMAIYRUDDHJGIS-QJAYFGCNSA-N
MW402.54 g/mol
LogP6.06
Rot. Bonds5

About acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene

acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene (PubChem CID 143165766) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene.

Molecular Properties

Compound Nameacetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene
PubChem CID143165766
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Nameacetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene
SMILESC#C.C=CCOC.[H]/N=C(\N=N\[H])c1ccc2c(c1)-c1ccccc1CN2C/C(C)=C/C
InChIInChI=1S/C19H20N4.C4H8O.C2H2/c1-3-13(2)11-23-12-15-6-4-5-7-16(15)17-10-14(19(20)22-21)8-9-18(17)23;1-3-4-5-2;1-2/h3-10,20-21H,11-12H2,1-2H3;3H,1,4H2,2H3;1-2H/b13-3+,20-19-,22-21+;;
InChIKeyMMAIYRUDDHJGIS-QJAYFGCNSA-N
XLogP6.06
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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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Related Compounds

N-imino-4-methyl-3-(2-methylphenyl)benzenecarboximidamide;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 142911086
9-benzyl-N-iminocarbazole-3-carboximidamide
CID 142911388
N-imino-1-[(3-methoxyphenyl)methyl]indole-5-carboximidamide
CID 142223775
(propan-2-ylideneamino) 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 88611551
2-(3-methoxypropyl)-3H-isoindol-1-imine
CID 2978825
2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one
CID 142925288
ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 19833914
methyl 4-(3-imino-1H-isoindol-2-yl)benzoate
CID 1211030
1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone
CID 4101508
2-(2,3-dimethylphenyl)-3H-isoindol-1-imine
CID 29045255
N-imino-9-(naphthalen-1-ylmethyl)carbazole-3-carboximidamide
CID 142223642
2-(5-chloro-2-methoxyphenyl)-3H-isoindol-1-imine
CID 2981571

Frequently Asked Questions

What is the IUPAC name of acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene?
The IUPAC name of acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene (CID 143165766) is acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene.
What is the SMILES notation for acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene?
The canonical SMILES for acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene is C#C.C=CCOC.[H]/N=C(\N=N\[H])c1ccc2c(c1)-c1ccccc1CN2C/C(C)=C/C.
What is the InChIKey of acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene?
The InChIKey is MMAIYRUDDHJGIS-QJAYFGCNSA-N. The full InChI is InChI=1S/C19H20N4.C4H8O.C2H2/c1-3-13(2)11-23-12-15-6-4-5-7-16(15)17-10-14(19(20)22-21)8-9-18(17)23;1-3-4-5-2;1-2/h3-10,20-21H,11-12H2,1-2H3;3H,1,4H2,2H3;1-2H/b13-3+,20-19-,22-21+;;.
What are the key properties of acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene?
acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene has a molecular weight of 402.54 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-imino-5-[(E)-2-methylbut-2-enyl]-6H-phenanthridine-2-carboximidamide;3-methoxyprop-1-ene is sourced from PubChem (CID 143165766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).