4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate

C22H39N6O2+ — CID 134145908

IUPAC4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
SMILESCCCCCCCCCc1nc(N)[n+]2c(c1C(=O)OCCCCN=C(N)N)CCC2
InChIInChI=1S/C22H38N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h25H,2-16H2,1H3,(H4,23,24,26)/p+1
InChIKeyZSESMTWOSVTWCN-UHFFFAOYSA-O
MW419.59 g/mol
LogP2.40
Rot. Bonds14

About 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate

4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate (PubChem CID 134145908) has the molecular formula C22H39N6O2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
PubChem CID134145908
Molecular FormulaC22H39N6O2+
Molecular Weight419.59 g/mol
Exact Mass419.31
IUPAC Name4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
SMILESCCCCCCCCCc1nc(N)[n+]2c(c1C(=O)OCCCCN=C(N)N)CCC2
InChIInChI=1S/C22H38N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h25H,2-16H2,1H3,(H4,23,24,26)/p+1
InChIKeyZSESMTWOSVTWCN-UHFFFAOYSA-O
XLogP2.40
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(diaminomethylideneamino)butyl (3S)-1-amino-3-heptyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 134136973
4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 134133939
oxalic acid;2-tetradecylguanidine
CID 88685065
4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate
CID 163147435
2-(6-oxohenicosyl)guanidine
CID 163454706
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate
CID 163117190
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 142708630

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate?
The IUPAC name of 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate (CID 134145908) is 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate is CCCCCCCCCc1nc(N)[n+]2c(c1C(=O)OCCCCN=C(N)N)CCC2.
What is the InChIKey of 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate?
The InChIKey is ZSESMTWOSVTWCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H38N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h25H,2-16H2,1H3,(H4,23,24,26)/p+1.
What are the key properties of 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate?
4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate has a molecular weight of 419.59 g/mol, XLogP of 2.40, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate is sourced from PubChem (CID 134145908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).