4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate

C29H52N6O2 — CID 163147435

IUPAC4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)OCCCCN=C(N)N)C(CCCCC)=NC(N1)N32
InChIInChI=1S/C29H52N6O2/c1-3-5-7-8-9-10-12-15-22-21-23-17-18-25-26(27(36)37-20-14-13-19-32-28(30)31)24(16-11-6-4-2)34-29(33-22)35(23)25/h22-23,29,33H,3-21H2,1-2H3,(H4,30,31,32)/t22-,23+,29?/m1/s1
InChIKeyMCDZOCGSYWVZNW-NIMHCUBFSA-N
MW516.78 g/mol
LogP5.12
Rot. Bonds18

About 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate

4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate (PubChem CID 163147435) has the molecular formula C29H52N6O2 and a molecular weight of 516.78 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate
PubChem CID163147435
Molecular FormulaC29H52N6O2
Molecular Weight516.78 g/mol
Exact Mass516.42
IUPAC Name4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate
SMILESCCCCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)OCCCCN=C(N)N)C(CCCCC)=NC(N1)N32
InChIInChI=1S/C29H52N6O2/c1-3-5-7-8-9-10-12-15-22-21-23-17-18-25-26(27(36)37-20-14-13-19-32-28(30)31)24(16-11-6-4-2)34-29(33-22)35(23)25/h22-23,29,33H,3-21H2,1-2H3,(H4,30,31,32)/t22-,23+,29?/m1/s1
InChIKeyMCDZOCGSYWVZNW-NIMHCUBFSA-N
XLogP5.12
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-3-yl]nonyl (1S,4S,5R,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 102277161
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
4-(diaminomethylideneamino)butyl (4S,5S,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylate
CID 134940580
4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
CID 134145908
6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate
CID 163117190
oxalic acid;2-tetradecylguanidine
CID 88685065
4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate
CID 134158062
4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
CID 101265994
2-(6-oxohenicosyl)guanidine
CID 163454706
hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate
CID 165355951
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate?
The IUPAC name of 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) is 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate is CCCCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)OCCCCN=C(N)N)C(CCCCC)=NC(N1)N32.
What is the InChIKey of 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate?
The InChIKey is MCDZOCGSYWVZNW-NIMHCUBFSA-N. The full InChI is InChI=1S/C29H52N6O2/c1-3-5-7-8-9-10-12-15-22-21-23-17-18-25-26(27(36)37-20-14-13-19-32-28(30)31)24(16-11-6-4-2)34-29(33-22)35(23)25/h22-23,29,33H,3-21H2,1-2H3,(H4,30,31,32)/t22-,23+,29?/m1/s1.
What are the key properties of 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate?
4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate has a molecular weight of 516.78 g/mol, XLogP of 5.12, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate is sourced from PubChem (CID 163147435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).