(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate

C42H48N5O6+ — CID 66597379

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(CCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C42H47N5O6/c1-47(2)24-21-32(22-25-47)53-42(52)45-36-26-29(10-14-33(36)30-6-4-3-5-7-30)11-18-39(50)44-31-12-8-28(9-13-31)20-23-43-27-38(49)34-15-17-37(48)41-35(34)16-19-40(51)46-41/h3-10,12-17,19,26,32,38,43,49H,11,18,20-25,27H2,1-2H3,(H3-,44,45,46,48,50,51,52)/p+1/t38-/m1/s1
InChIKeyFLYJXNSCVPKIJB-KXQOOQHDSA-O
MW718.88 g/mol
LogP6.12
Rot. Bonds13

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 66597379) has the molecular formula C42H48N5O6+ and a molecular weight of 718.88 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
PubChem CID66597379
Molecular FormulaC42H48N5O6+
Molecular Weight718.88 g/mol
Exact Mass718.36
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(CCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C42H47N5O6/c1-47(2)24-21-32(22-25-47)53-42(52)45-36-26-29(10-14-33(36)30-6-4-3-5-7-30)11-18-39(50)44-31-12-8-28(9-13-31)20-23-43-27-38(49)34-15-17-37(48)41-35(34)16-19-40(51)46-41/h3-10,12-17,19,26,32,38,43,49H,11,18,20-25,27H2,1-2H3,(H3-,44,45,46,48,50,51,52)/p+1/t38-/m1/s1
InChIKeyFLYJXNSCVPKIJB-KXQOOQHDSA-O
XLogP6.12
TPSA152.78 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 56.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 66597379) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate is C[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(CCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The InChIKey is FLYJXNSCVPKIJB-KXQOOQHDSA-O. The full InChI is InChI=1S/C42H47N5O6/c1-47(2)24-21-32(22-25-47)53-42(52)45-36-26-29(10-14-33(36)30-6-4-3-5-7-30)11-18-39(50)44-31-12-8-28(9-13-31)20-23-43-27-38(49)34-15-17-37(48)41-35(34)16-19-40(51)46-41/h3-10,12-17,19,26,32,38,43,49H,11,18,20-25,27H2,1-2H3,(H3-,44,45,46,48,50,51,52)/p+1/t38-/m1/s1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate?
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 718.88 g/mol, XLogP of 6.12, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66597379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).