2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride

C26H37ClN6O8 — CID 44655614

IUPAC2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CC[NH+](CCCO)CC4)n3C)n(C)c2=O)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C26H36N6O8.ClH/c1-28-20-22(27-25(28)31-10-8-30(9-11-31)7-6-13-33)29(2)26(36)32(23(20)34)12-14-40-24(35)17-15-18(37-3)21(39-5)19(16-17)38-4;/h15-16,33H,6-14H2,1-5H3;1H
InChIKeyBGIACHSWXMRZAR-UHFFFAOYSA-N
MW597.07 g/mol
LogP-4.59
Rot. Bonds11

About 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride

2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride (PubChem CID 44655614) has the molecular formula C26H37ClN6O8 and a molecular weight of 597.07 g/mol. Its IUPAC name is 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride.

Molecular Properties

Compound Name2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride
PubChem CID44655614
Molecular FormulaC26H37ClN6O8
Molecular Weight597.07 g/mol
Exact Mass596.24
IUPAC Name2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CC[NH+](CCCO)CC4)n3C)n(C)c2=O)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C26H36N6O8.ClH/c1-28-20-22(27-25(28)31-10-8-30(9-11-31)7-6-13-33)29(2)26(36)32(23(20)34)12-14-40-24(35)17-15-18(37-3)21(39-5)19(16-17)38-4;/h15-16,33H,6-14H2,1-5H3;1H
InChIKeyBGIACHSWXMRZAR-UHFFFAOYSA-N
XLogP-4.59
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.07
LogP ≤ 5-4.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride?
The IUPAC name of 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride (CID 44655614) is 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride.
What is the SMILES notation for 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride?
The canonical SMILES for 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride is COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CC[NH+](CCCO)CC4)n3C)n(C)c2=O)cc(OC)c1OC.[Cl-].
What is the InChIKey of 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride?
The InChIKey is BGIACHSWXMRZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O8.ClH/c1-28-20-22(27-25(28)31-10-8-30(9-11-31)7-6-13-33)29(2)26(36)32(23(20)34)12-14-40-24(35)17-15-18(37-3)21(39-5)19(16-17)38-4;/h15-16,33H,6-14H2,1-5H3;1H.
What are the key properties of 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride?
2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride has a molecular weight of 597.07 g/mol, XLogP of -4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride is sourced from PubChem (CID 44655614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).