2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

C33H46NO4+ — CID 10166329

IUPAC2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCCCCOc1cc2c(cc1OCCCC)-c1cc3ccc(OCCCC)c(OCCCC)c3c[n+]1CC2
InChIInChI=1S/C33H46NO4/c1-5-9-17-35-30-14-13-25-21-29-27-23-32(37-19-11-7-3)31(36-18-10-6-2)22-26(27)15-16-34(29)24-28(25)33(30)38-20-12-8-4/h13-14,21-24H,5-12,15-20H2,1-4H3/q+1
InChIKeyMPPRUEPQGKAONH-UHFFFAOYSA-N
MW520.73 g/mol
LogP8.07
Rot. Bonds16

About 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 10166329) has the molecular formula C33H46NO4+ and a molecular weight of 520.73 g/mol. Its IUPAC name is 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID10166329
Molecular FormulaC33H46NO4+
Molecular Weight520.73 g/mol
Exact Mass520.34
IUPAC Name2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCCCCOc1cc2c(cc1OCCCC)-c1cc3ccc(OCCCC)c(OCCCC)c3c[n+]1CC2
InChIInChI=1S/C33H46NO4/c1-5-9-17-35-30-14-13-25-21-29-27-23-32(37-19-11-7-3)31(36-18-10-6-2)22-26(27)15-16-34(29)24-28(25)33(30)38-20-12-8-4/h13-14,21-24H,5-12,15-20H2,1-4H3/q+1
InChIKeyMPPRUEPQGKAONH-UHFFFAOYSA-N
XLogP8.07
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium with MolForge

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Related Compounds

16-butoxy-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 71517542
3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol
CID 166038549
2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 71453339
2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol
CID 166038519
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride
CID 19353577
1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol
CID 166038485
17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene
CID 176791500
2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
CID 3083983
17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 52948349
(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
CID 102128784
1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone
CID 166038493
17-methoxy-16-[4-(4-nitrophenoxy)butoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 46906658

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 10166329) is 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is CCCCOc1cc2c(cc1OCCCC)-c1cc3ccc(OCCCC)c(OCCCC)c3c[n+]1CC2.
What is the InChIKey of 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is MPPRUEPQGKAONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46NO4/c1-5-9-17-35-30-14-13-25-21-29-27-23-32(37-19-11-7-3)31(36-18-10-6-2)22-26(27)15-16-34(29)24-28(25)33(30)38-20-12-8-4/h13-14,21-24H,5-12,15-20H2,1-4H3/q+1.
What are the key properties of 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 520.73 g/mol, XLogP of 8.07, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 10166329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).