6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine

C40H37N3+2 — CID 123733425

IUPAC6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
SMILESCN(C)c1ccc2cc(C=Cc3cc4[n+](c5ccccc35)CCCc3ccc5c(c3-4)-c3cccc[n+]3CCC5)ccc2c1
InChIInChI=1S/C40H37N3/c1-41(2)34-21-20-31-25-28(14-16-32(31)26-34)15-17-33-27-38-40-30(10-8-24-43(38)36-12-4-3-11-35(33)36)19-18-29-9-7-23-42-22-6-5-13-37(42)39(29)40/h3-6,11-22,25-27H,7-10,23-24H2,1-2H3/q+2
InChIKeyQRBLKKIMWFEUBK-UHFFFAOYSA-N
MW559.76 g/mol
LogP8.03
Rot. Bonds3

About 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine

6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine (PubChem CID 123733425) has the molecular formula C40H37N3+2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine.

Molecular Properties

Compound Name6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
PubChem CID123733425
Molecular FormulaC40H37N3+2
Molecular Weight559.76 g/mol
Exact Mass559.30
IUPAC Name6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
SMILESCN(C)c1ccc2cc(C=Cc3cc4[n+](c5ccccc35)CCCc3ccc5c(c3-4)-c3cccc[n+]3CCC5)ccc2c1
InChIInChI=1S/C40H37N3/c1-41(2)34-21-20-31-25-28(14-16-32(31)26-34)15-17-33-27-38-40-30(10-8-24-43(38)36-12-4-3-11-35(33)36)19-18-29-9-7-23-42-22-6-5-13-37(42)39(29)40/h3-6,11-22,25-27H,7-10,23-24H2,1-2H3/q+2
InChIKeyQRBLKKIMWFEUBK-UHFFFAOYSA-N
XLogP8.03
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine with MolForge

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Related Compounds

6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
CID 123227697
26-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene
CID 118545038
27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene
CID 126738847
4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline
CID 123380665
4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 126607709
5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene
CID 126738888
4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline
CID 87593039
4-N-[4-[2-[6-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 59923921
5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
CID 123265167
2-[(E)-2-[4-[1-[4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]phenyl]-2,2-diphenylethenyl]phenyl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 175926944
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid
CID 158045334
1-(2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-[6-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]ethanone
CID 158462154

Frequently Asked Questions

What is the IUPAC name of 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine?
The IUPAC name of 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine (CID 123733425) is 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine.
What is the SMILES notation for 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine?
The canonical SMILES for 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine is CN(C)c1ccc2cc(C=Cc3cc4[n+](c5ccccc35)CCCc3ccc5c(c3-4)-c3cccc[n+]3CCC5)ccc2c1.
What is the InChIKey of 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine?
The InChIKey is QRBLKKIMWFEUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3/c1-41(2)34-21-20-31-25-28(14-16-32(31)26-34)15-17-33-27-38-40-30(10-8-24-43(38)36-12-4-3-11-35(33)36)19-18-29-9-7-23-42-22-6-5-13-37(42)39(29)40/h3-6,11-22,25-27H,7-10,23-24H2,1-2H3/q+2.
What are the key properties of 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine?
6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine has a molecular weight of 559.76 g/mol, XLogP of 8.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine is sourced from PubChem (CID 123733425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).