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

C25H47N6O2+ — CID 134940580

IUPAC4-(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
SMILESCCCCCCCCC[C@@H]1CC2CC[C@H]3[C@@H](C(=O)OCCCCN=C(N)N)[C@@H](C)NC(=[N+]23)N1
InChIInChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H5,26,27,28,29,30)/p+1/t18-,19-,20?,21+,22+/m1/s1
InChIKeyBVRBHCVKQWKMEL-LQWKLZEFSA-O
MW463.69 g/mol
LogP2.59
Rot. Bonds14

About 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

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 (PubChem CID 134940580) has the molecular formula C25H47N6O2+ and a molecular weight of 463.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID134940580
Molecular FormulaC25H47N6O2+
Molecular Weight463.69 g/mol
Exact Mass463.38
IUPAC Name4-(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
SMILESCCCCCCCCC[C@@H]1CC2CC[C@H]3[C@@H](C(=O)OCCCCN=C(N)N)[C@@H](C)NC(=[N+]23)N1
InChIInChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H5,26,27,28,29,30)/p+1/t18-,19-,20?,21+,22+/m1/s1
InChIKeyBVRBHCVKQWKMEL-LQWKLZEFSA-O
XLogP2.59
TPSA117.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 52.59
H-Bond Donors ≤ 54
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'}

Analyze 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 with MolForge

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Related Compounds

methyl (1S,4R,5R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylate chloride
CID 10692335
4-[(1S,4S,5R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carbonyl]oxybutylazanium;bis(2,2,2-trifluoroacetate)
CID 10930301
4-[(1S,4R,6S,10R)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]butyl acetate
CID 71614668
(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 15548608
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
6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate
CID 163117190
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
4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 134133939
4-(diaminomethylideneamino)butyl (3S)-1-amino-3-heptyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 134136973
[(2R)-7-[(1R,4S,6R,10S)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]heptan-2-yl] (1S,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4,8(12)-diene-5-carboxylate dichloride
CID 45266473
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC[C@@H]1CC2CC[C@H]3[C@@H](C(=O)OCCCCN=C(N)N)[C@@H](C)NC(=[N+]23)N1.
What is the InChIKey of 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?
The InChIKey is BVRBHCVKQWKMEL-LQWKLZEFSA-O. The full InChI is InChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H5,26,27,28,29,30)/p+1/t18-,19-,20?,21+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.69 g/mol, XLogP of 2.59, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134940580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).