3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride

C42H60Cl2N6O7 — CID 158354137

IUPAC3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
SMILESCOCCCCC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)CCCCOC)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C42H59ClN6O7.ClH/c1-53-26-5-3-13-34(50)29-55-36-19-15-31(16-20-36)10-7-23-49(25-9-12-33(28-49)46-42(52)38-40(44)48-41(45)39(43)47-38)24-8-11-32-17-21-37(22-18-32)56-30-35(51)14-4-6-27-54-2;/h15-22,33H,3-14,23-30H2,1-2H3,(H4-,44,45,46,48,52);1H/t33-;/m0./s1
InChIKeyQQEGAWRHGJUTAE-WAQYZQTGSA-N
MW831.88 g/mol
LogP2.80
Rot. Bonds26

About 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride

3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride (PubChem CID 158354137) has the molecular formula C42H60Cl2N6O7 and a molecular weight of 831.88 g/mol. Its IUPAC name is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride.

Molecular Properties

Compound Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
PubChem CID158354137
Molecular FormulaC42H60Cl2N6O7
Molecular Weight831.88 g/mol
Exact Mass830.39
IUPAC Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
SMILESCOCCCCC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)CCCCOC)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C42H59ClN6O7.ClH/c1-53-26-5-3-13-34(50)29-55-36-19-15-31(16-20-36)10-7-23-49(25-9-12-33(28-49)46-42(52)38-40(44)48-41(45)39(43)47-38)24-8-11-32-17-21-37(22-18-32)56-30-35(51)14-4-6-27-54-2;/h15-22,33H,3-14,23-30H2,1-2H3,(H4-,44,45,46,48,52);1H/t33-;/m0./s1
InChIKeyQQEGAWRHGJUTAE-WAQYZQTGSA-N
XLogP2.80
TPSA177.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.88
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?
The IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride (CID 158354137) is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride.
What is the SMILES notation for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?
The canonical SMILES for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride is COCCCCC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)CCCCOC)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-].
What is the InChIKey of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?
The InChIKey is QQEGAWRHGJUTAE-WAQYZQTGSA-N. The full InChI is InChI=1S/C42H59ClN6O7.ClH/c1-53-26-5-3-13-34(50)29-55-36-19-15-31(16-20-36)10-7-23-49(25-9-12-33(28-49)46-42(52)38-40(44)48-41(45)39(43)47-38)24-8-11-32-17-21-37(22-18-32)56-30-35(51)14-4-6-27-54-2;/h15-22,33H,3-14,23-30H2,1-2H3,(H4-,44,45,46,48,52);1H/t33-;/m0./s1.
What are the key properties of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?
3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride has a molecular weight of 831.88 g/mol, XLogP of 2.80, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-(6-methoxy-2-oxohexoxy)phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride is sourced from PubChem (CID 158354137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).