4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide

C47H51Cl2N6O6S+ — CID 170099184

IUPAC4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N(CCCO)CCCO)cc3Cl)c[n+](OC(C)(C)c3cc(-c4cncc(-c5ccc(NS(C)(=O)=O)cc5Cl)c4)ccn3)c2)ccn1
InChIInChI=1S/C47H51Cl2N6O6S/c1-46(2,3)43-24-32(14-15-51-43)36-22-37(40-11-9-33(23-41(40)48)45(58)54(17-7-19-56)18-8-20-57)30-55(29-36)61-47(4,5)44-25-31(13-16-52-44)34-21-35(28-50-27-34)39-12-10-38(26-42(39)49)53-62(6,59)60/h9-16,21-30,53,56-57H,7-8,17-20H2,1-6H3/q+1
InChIKeyASOJUJOPBMRCMN-UHFFFAOYSA-N
MW898.93 g/mol
LogP8.37
Rot. Bonds16

About 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide

4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide (PubChem CID 170099184) has the molecular formula C47H51Cl2N6O6S+ and a molecular weight of 898.93 g/mol. Its IUPAC name is 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide.

Molecular Properties

Compound Name4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide
PubChem CID170099184
Molecular FormulaC47H51Cl2N6O6S+
Molecular Weight898.93 g/mol
Exact Mass897.30
IUPAC Name4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N(CCCO)CCCO)cc3Cl)c[n+](OC(C)(C)c3cc(-c4cncc(-c5ccc(NS(C)(=O)=O)cc5Cl)c4)ccn3)c2)ccn1
InChIInChI=1S/C47H51Cl2N6O6S/c1-46(2,3)43-24-32(14-15-51-43)36-22-37(40-11-9-33(23-41(40)48)45(58)54(17-7-19-56)18-8-20-57)30-55(29-36)61-47(4,5)44-25-31(13-16-52-44)34-21-35(28-50-27-34)39-12-10-38(26-42(39)49)53-62(6,59)60/h9-16,21-30,53,56-57H,7-8,17-20H2,1-6H3/q+1
InChIKeyASOJUJOPBMRCMN-UHFFFAOYSA-N
XLogP8.37
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.93
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide?
The IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide (CID 170099184) is 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide.
What is the SMILES notation for 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide?
The canonical SMILES for 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N(CCCO)CCCO)cc3Cl)c[n+](OC(C)(C)c3cc(-c4cncc(-c5ccc(NS(C)(=O)=O)cc5Cl)c4)ccn3)c2)ccn1.
What is the InChIKey of 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide?
The InChIKey is ASOJUJOPBMRCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51Cl2N6O6S/c1-46(2,3)43-24-32(14-15-51-43)36-22-37(40-11-9-33(23-41(40)48)45(58)54(17-7-19-56)18-8-20-57)30-55(29-36)61-47(4,5)44-25-31(13-16-52-44)34-21-35(28-50-27-34)39-12-10-38(26-42(39)49)53-62(6,59)60/h9-16,21-30,53,56-57H,7-8,17-20H2,1-6H3/q+1.
What are the key properties of 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide?
4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide has a molecular weight of 898.93 g/mol, XLogP of 8.37, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-tert-butyl-4-pyridinyl)-1-[2-[4-[5-[2-chloro-4-(methanesulfonamido)phenyl]-3-pyridinyl]-2-pyridinyl]propan-2-yloxy]pyridin-1-ium-3-yl]-3-chloro-N,N-bis(3-hydroxypropyl)benzamide is sourced from PubChem (CID 170099184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).