3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione

C29H54N3O6S2+ — CID 90988960

IUPAC3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione
SMILESCCC12N(CC(C)C)C(=O)C(CCCOC3CSC(OC(C)C)CS3)CC1(CC)[N+](C)(COC)C(=O)N2COC
InChIInChI=1S/C29H54N3O6S2/c1-10-28-15-23(13-12-14-37-24-17-40-25(18-39-24)38-22(5)6)26(33)30(16-21(3)4)29(28,11-2)31(19-35-8)27(34)32(28,7)20-36-9/h21-25H,10-20H2,1-9H3/q+1
InChIKeyUMNAPQTYQBGCGE-UHFFFAOYSA-N
MW604.90 g/mol
LogP5.19
Rot. Bonds15

About 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione

3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione (PubChem CID 90988960) has the molecular formula C29H54N3O6S2+ and a molecular weight of 604.90 g/mol. Its IUPAC name is 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione.

Molecular Properties

Compound Name3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione
PubChem CID90988960
Molecular FormulaC29H54N3O6S2+
Molecular Weight604.90 g/mol
Exact Mass604.34
IUPAC Name3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione
SMILESCCC12N(CC(C)C)C(=O)C(CCCOC3CSC(OC(C)C)CS3)CC1(CC)[N+](C)(COC)C(=O)N2COC
InChIInChI=1S/C29H54N3O6S2/c1-10-28-15-23(13-12-14-37-24-17-40-25(18-39-24)38-22(5)6)26(33)30(16-21(3)4)29(28,11-2)31(19-35-8)27(34)32(28,7)20-36-9/h21-25H,10-20H2,1-9H3/q+1
InChIKeyUMNAPQTYQBGCGE-UHFFFAOYSA-N
XLogP5.19
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione?
The IUPAC name of 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione (CID 90988960) is 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione.
What is the SMILES notation for 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione?
The canonical SMILES for 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione is CCC12N(CC(C)C)C(=O)C(CCCOC3CSC(OC(C)C)CS3)CC1(CC)[N+](C)(COC)C(=O)N2COC.
What is the InChIKey of 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione?
The InChIKey is UMNAPQTYQBGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N3O6S2/c1-10-28-15-23(13-12-14-37-24-17-40-25(18-39-24)38-22(5)6)26(33)30(16-21(3)4)29(28,11-2)31(19-35-8)27(34)32(28,7)20-36-9/h21-25H,10-20H2,1-9H3/q+1.
What are the key properties of 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione?
3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione has a molecular weight of 604.90 g/mol, XLogP of 5.19, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-diethyl-1,3-bis(methoxymethyl)-1-methyl-4-(2-methylpropyl)-6-[3-[(5-propan-2-yloxy-1,4-dithian-2-yl)oxy]propyl]-6,7-dihydroimidazo[4,5-b]pyridin-1-ium-2,5-dione is sourced from PubChem (CID 90988960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).