1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)

C45H71N7O9S3 — CID 176528703

IUPAC1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)
SMILESC=CCc1ccccc1S(=O)(=O)O.C=CCc1ccccc1S(=O)(=O)O.C=CCc1ccccc1S(=O)(=O)O.[H]/N=C(\N)NCCCCCCCCNCCCCCCCCN=C(N)N
InChIInChI=1S/C18H41N7.3C9H10O3S/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2-5-8-6-3-4-7-9(8)13(10,11)12/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*2-4,6-7H,1,5H2,(H,10,11,12)
InChIKeyIVKVLZXQTLRRGL-UHFFFAOYSA-N
MW950.30 g/mol
LogP7.00
Rot. Bonds27

About 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)

1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid) (PubChem CID 176528703) has the molecular formula C45H71N7O9S3 and a molecular weight of 950.30 g/mol. Its IUPAC name is 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid).

Molecular Properties

Compound Name1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)
PubChem CID176528703
Molecular FormulaC45H71N7O9S3
Molecular Weight950.30 g/mol
Exact Mass949.45
IUPAC Name1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)
SMILESC=CCc1ccccc1S(=O)(=O)O.C=CCc1ccccc1S(=O)(=O)O.C=CCc1ccccc1S(=O)(=O)O.[H]/N=C(\N)NCCCCCCCCNCCCCCCCCN=C(N)N
InChIInChI=1S/C18H41N7.3C9H10O3S/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2-5-8-6-3-4-7-9(8)13(10,11)12/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*2-4,6-7H,1,5H2,(H,10,11,12)
InChIKeyIVKVLZXQTLRRGL-UHFFFAOYSA-N
XLogP7.00
TPSA301.44 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.30
LogP ≤ 57.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

chlorobenzene;1-[6-(diaminomethylideneamino)hexyl]guanidine
CID 176532079
1-[12-(diaminomethylideneamino)dodecyl]guanidine;tetrahydrochloride
CID 176518301
1-[10-(diaminomethylideneamino)decyl]guanidine;hydron;dichloride
CID 176533607
prop-2-enamide;2-prop-2-enylbenzenesulfonic acid
CID 175173653
1-[8-[8-(diaminomethylideneamino)octoxy]octyl]guanidine
CID 176522885
decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
CID 175179213
1-[6-(diaminomethylideneamino)hexyl]guanidine;nitric acid
CID 176530052
CID 176532250
CID 176532250
hydroxy-oxo-sulfanylphosphanium;2-prop-2-enylbenzenesulfonic acid
CID 174439222
1-(9-carbamimidamidononyl)guanidine
CID 176533990
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690

Frequently Asked Questions

What is the IUPAC name of 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)?
The IUPAC name of 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid) (CID 176528703) is 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid).
What is the SMILES notation for 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)?
The canonical SMILES for 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid) is C=CCc1ccccc1S(=O)(=O)O.C=CCc1ccccc1S(=O)(=O)O.C=CCc1ccccc1S(=O)(=O)O.[H]/N=C(\N)NCCCCCCCCNCCCCCCCCN=C(N)N.
What is the InChIKey of 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)?
The InChIKey is IVKVLZXQTLRRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N7.3C9H10O3S/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2-5-8-6-3-4-7-9(8)13(10,11)12/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*2-4,6-7H,1,5H2,(H,10,11,12).
What are the key properties of 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid)?
1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid) has a molecular weight of 950.30 g/mol, XLogP of 7.00, 27 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine;tris(2-prop-2-enylbenzenesulfonic acid) is sourced from PubChem (CID 176528703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).