[4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium

C26H33N8S+ — CID 163513909

IUPAC[4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium
SMILESCc1nc(N)c2ncn(CCCCNSc3ccc(/N=[NH+]/c4ccc(N(C)C)cc4)cc3)c2c1C
InChIInChI=1S/C26H32N8S/c1-18-19(2)30-26(27)24-25(18)34(17-28-24)16-6-5-15-29-35-23-13-9-21(10-14-23)32-31-20-7-11-22(12-8-20)33(3)4/h7-14,17,29H,5-6,15-16H2,1-4H3,(H2,27,30)/p+1/b32-31+
InChIKeyDFBFOZXFDGVKHE-QNEJGDQOSA-O
MW489.67 g/mol
LogP4.27
Rot. Bonds10

About [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium

[4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium (PubChem CID 163513909) has the molecular formula C26H33N8S+ and a molecular weight of 489.67 g/mol. Its IUPAC name is [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium.

Molecular Properties

Compound Name[4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium
PubChem CID163513909
Molecular FormulaC26H33N8S+
Molecular Weight489.67 g/mol
Exact Mass489.25
IUPAC Name[4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium
SMILESCc1nc(N)c2ncn(CCCCNSc3ccc(/N=[NH+]/c4ccc(N(C)C)cc4)cc3)c2c1C
InChIInChI=1S/C26H32N8S/c1-18-19(2)30-26(27)24-25(18)34(17-28-24)16-6-5-15-29-35-23-13-9-21(10-14-23)32-31-20-7-11-22(12-8-20)33(3)4/h7-14,17,29H,5-6,15-16H2,1-4H3,(H2,27,30)/p+1/b32-31+
InChIKeyDFBFOZXFDGVKHE-QNEJGDQOSA-O
XLogP4.27
TPSA98.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium?
The IUPAC name of [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium (CID 163513909) is [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium.
What is the SMILES notation for [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium?
The canonical SMILES for [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium is Cc1nc(N)c2ncn(CCCCNSc3ccc(/N=[NH+]/c4ccc(N(C)C)cc4)cc3)c2c1C.
What is the InChIKey of [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium?
The InChIKey is DFBFOZXFDGVKHE-QNEJGDQOSA-O. The full InChI is InChI=1S/C26H32N8S/c1-18-19(2)30-26(27)24-25(18)34(17-28-24)16-6-5-15-29-35-23-13-9-21(10-14-23)32-31-20-7-11-22(12-8-20)33(3)4/h7-14,17,29H,5-6,15-16H2,1-4H3,(H2,27,30)/p+1/b32-31+.
What are the key properties of [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium?
[4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium has a molecular weight of 489.67 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butylamino]sulfanylphenyl]imino-[4-(dimethylamino)phenyl]azanium is sourced from PubChem (CID 163513909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).