3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]

C45H45FN2+2 — CID 123405156

IUPAC3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(C[n+]3ccc5ccccc5c3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H45FN2/c1-7-10-13-29-25-31-21-23-48-42-38(31)36(26-29)43(5,6)40-37(46)19-18-35(39(40)42)45(44(48,8-2)9-3)27-47-22-20-30-14-11-12-15-32(30)41(47)33-24-28(4)16-17-34(33)45/h11-12,14-26H,7-10,13,27H2,1-6H3/q+2
InChIKeyNUDGXXMFZCZGJV-UHFFFAOYSA-N
MW632.87 g/mol
LogP10.16
Rot. Bonds5

About 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]

3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] (PubChem CID 123405156) has the molecular formula C45H45FN2+2 and a molecular weight of 632.87 g/mol. Its IUPAC name is 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene].

Molecular Properties

Compound Name3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
PubChem CID123405156
Molecular FormulaC45H45FN2+2
Molecular Weight632.87 g/mol
Exact Mass632.36
IUPAC Name3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(C[n+]3ccc5ccccc5c3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C45H45FN2/c1-7-10-13-29-25-31-21-23-48-42-38(31)36(26-29)43(5,6)40-37(46)19-18-35(39(40)42)45(44(48,8-2)9-3)27-47-22-20-30-14-11-12-15-32(30)41(47)33-24-28(4)16-17-34(33)45/h11-12,14-26H,7-10,13,27H2,1-6H3/q+2
InChIKeyNUDGXXMFZCZGJV-UHFFFAOYSA-N
XLogP10.16
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] with MolForge

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Related Compounds

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CID 44159304
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CID 44159419
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159538
Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284
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CID 3951536
(1R)-2-methyl-2,9-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8,10,12,14,16-heptaene
CID 9992778
1-[[6-[(4-Aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine
CID 10255017
(1R)-2-methyl-2,10-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11,13,15-heptaene
CID 10355252
1-[[6-[(4-Aminoquinolin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]quinolin-1-ium-4-amine
CID 10793716
N-methyl-1-[[3-[3-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11251384

Frequently Asked Questions

What is the IUPAC name of 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?
The IUPAC name of 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] (CID 123405156) is 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene].
What is the SMILES notation for 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?
The canonical SMILES for 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(C[n+]3ccc5ccccc5c3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?
The InChIKey is NUDGXXMFZCZGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN2/c1-7-10-13-29-25-31-21-23-48-42-38(31)36(26-29)43(5,6)40-37(46)19-18-35(39(40)42)45(44(48,8-2)9-3)27-47-22-20-30-14-11-12-15-32(30)41(47)33-24-28(4)16-17-34(33)45/h11-12,14-26H,7-10,13,27H2,1-6H3/q+2.
What are the key properties of 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?
3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] has a molecular weight of 632.87 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-butyl-9',9'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] is sourced from PubChem (CID 123405156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).