6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate

C24H46N6O3 — CID 163117190

IUPAC6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate
SMILESCCCCCCCCCC1N=C(N)NC2(CCCO2)C1C(=O)OCCCCCCN=C(N)N
InChIInChI=1S/C24H46N6O3/c1-2-3-4-5-6-7-10-14-19-20(24(15-13-18-33-24)30-23(27)29-19)21(31)32-17-12-9-8-11-16-28-22(25)26/h19-20H,2-18H2,1H3,(H4,25,26,28)(H3,27,29,30)
InChIKeyAFMIZLXDHGVNLP-UHFFFAOYSA-N
MW466.67 g/mol
LogP2.91
Rot. Bonds16

About 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate

6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate (PubChem CID 163117190) has the molecular formula C24H46N6O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate
PubChem CID163117190
Molecular FormulaC24H46N6O3
Molecular Weight466.67 g/mol
Exact Mass466.36
IUPAC Name6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate
SMILESCCCCCCCCCC1N=C(N)NC2(CCCO2)C1C(=O)OCCCCCCN=C(N)N
InChIInChI=1S/C24H46N6O3/c1-2-3-4-5-6-7-10-14-19-20(24(15-13-18-33-24)30-23(27)29-19)21(31)32-17-12-9-8-11-16-28-22(25)26/h19-20H,2-18H2,1H3,(H4,25,26,28)(H3,27,29,30)
InChIKeyAFMIZLXDHGVNLP-UHFFFAOYSA-N
XLogP2.91
TPSA150.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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 (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 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
CID 134145908
oxalic acid;2-tetradecylguanidine
CID 88685065
hexyl oxirane-2-carboxylate
CID 57150348
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 (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate
CID 163147435
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
tetratriacontyl carbonobromidate
CID 174733362
2-(6-oxohenicosyl)guanidine
CID 163454706

Frequently Asked Questions

What is the IUPAC name of 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate?
The IUPAC name of 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate (CID 163117190) is 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate.
What is the SMILES notation for 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate?
The canonical SMILES for 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate is CCCCCCCCCC1N=C(N)NC2(CCCO2)C1C(=O)OCCCCCCN=C(N)N.
What is the InChIKey of 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate?
The InChIKey is AFMIZLXDHGVNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6O3/c1-2-3-4-5-6-7-10-14-19-20(24(15-13-18-33-24)30-23(27)29-19)21(31)32-17-12-9-8-11-16-28-22(25)26/h19-20H,2-18H2,1H3,(H4,25,26,28)(H3,27,29,30).
What are the key properties of 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate?
6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate has a molecular weight of 466.67 g/mol, XLogP of 2.91, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 163117190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).