N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide

C20H25N7 — CID 163940870

IUPACN'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide
SMILESC=NC1=C(C)C=CC2(C=C1)NC(N)=NC(C1=CCCC=C1)C2/N=C/N=C/N
InChIInChI=1S/C20H25N7/c1-14-8-10-20(11-9-16(14)23-2)18(25-13-24-12-21)17(26-19(22)27-20)15-6-4-3-5-7-15/h4,6-13,17-18H,2-3,5H2,1H3,(H2,21,24,25)(H3,22,26,27)
InChIKeyRQVXXVFSBPJYQN-UHFFFAOYSA-N
MW363.47 g/mol
LogP1.77
Rot. Bonds4

About N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide

N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide (PubChem CID 163940870) has the molecular formula C20H25N7 and a molecular weight of 363.47 g/mol. Its IUPAC name is N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide.

Molecular Properties

Compound NameN'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide
PubChem CID163940870
Molecular FormulaC20H25N7
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC NameN'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide
SMILESC=NC1=C(C)C=CC2(C=C1)NC(N)=NC(C1=CCCC=C1)C2/N=C/N=C/N
InChIInChI=1S/C20H25N7/c1-14-8-10-20(11-9-16(14)23-2)18(25-13-24-12-21)17(26-19(22)27-20)15-6-4-3-5-7-15/h4,6-13,17-18H,2-3,5H2,1H3,(H2,21,24,25)(H3,22,26,27)
InChIKeyRQVXXVFSBPJYQN-UHFFFAOYSA-N
XLogP1.77
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine
CID 91039308
[2-Amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-[(aminomethylideneamino)methylidene]azanium
CID 163940869

Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide?
The IUPAC name of N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide (CID 163940870) is N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide.
What is the SMILES notation for N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide?
The canonical SMILES for N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide is C=NC1=C(C)C=CC2(C=C1)NC(N)=NC(C1=CCCC=C1)C2/N=C/N=C/N.
What is the InChIKey of N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide?
The InChIKey is RQVXXVFSBPJYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7/c1-14-8-10-20(11-9-16(14)23-2)18(25-13-24-12-21)17(26-19(22)27-20)15-6-4-3-5-7-15/h4,6-13,17-18H,2-3,5H2,1H3,(H2,21,24,25)(H3,22,26,27).
What are the key properties of N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide?
N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide has a molecular weight of 363.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide is sourced from PubChem (CID 163940870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).