15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene

C49H60N2+2 — CID 123738720

IUPAC15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene
SMILESCCCCCC(C)Cc1cc[n+]2c(c1)-c1ccccc1C(CC)(CC)C1(C)C(C2)c2ccc(-c3ccccc3)cc2-c2cc(CC(C)C)cc[n+]21
InChIInChI=1S/C49H60N2/c1-8-11-13-18-36(6)30-38-25-27-50-34-45-41-24-23-40(39-19-14-12-15-20-39)33-43(41)47-32-37(29-35(4)5)26-28-51(47)48(45,7)49(9-2,10-3)44-22-17-16-21-42(44)46(50)31-38/h12,14-17,19-28,31-33,35-36,45H,8-11,13,18,29-30,34H2,1-7H3/q+2
InChIKeyHTQCXMIXQADGOC-UHFFFAOYSA-N
MW677.03 g/mol
LogP11.80
Rot. Bonds11

About 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene

15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene (PubChem CID 123738720) has the molecular formula C49H60N2+2 and a molecular weight of 677.03 g/mol. Its IUPAC name is 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene.

Molecular Properties

Compound Name15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene
PubChem CID123738720
Molecular FormulaC49H60N2+2
Molecular Weight677.03 g/mol
Exact Mass676.47
IUPAC Name15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene
SMILESCCCCCC(C)Cc1cc[n+]2c(c1)-c1ccccc1C(CC)(CC)C1(C)C(C2)c2ccc(-c3ccccc3)cc2-c2cc(CC(C)C)cc[n+]21
InChIInChI=1S/C49H60N2/c1-8-11-13-18-36(6)30-38-25-27-50-34-45-41-24-23-40(39-19-14-12-15-20-39)33-43(41)47-32-37(29-35(4)5)26-28-51(47)48(45,7)49(9-2,10-3)44-22-17-16-21-42(44)46(50)31-38/h12,14-17,19-28,31-33,35-36,45H,8-11,13,18,29-30,34H2,1-7H3/q+2
InChIKeyHTQCXMIXQADGOC-UHFFFAOYSA-N
XLogP11.80
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.03
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene with MolForge

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Related Compounds

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CID 123432091
(6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium
CID 174354456
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
2-butyl-6,7-diethyl-7-[3-[2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-4-phenylpyridin-1-ium-1-yl]propyl]-6-methylbenzo[a]quinolizin-5-ium
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2-methylheptylbenzene;2-methyloctylbenzene
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10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
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CID 159185106
21-(7,7-diethyl-2-hexan-2-yl-3-phenyl-6H-benzo[a]quinolizin-5-ium-6-yl)-16-methyl-10-(2-methylpropyl)-10-aza-19-azoniapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaene
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Frequently Asked Questions

What is the IUPAC name of 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene?
The IUPAC name of 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene (CID 123738720) is 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene.
What is the SMILES notation for 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene?
The canonical SMILES for 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene is CCCCCC(C)Cc1cc[n+]2c(c1)-c1ccccc1C(CC)(CC)C1(C)C(C2)c2ccc(-c3ccccc3)cc2-c2cc(CC(C)C)cc[n+]21.
What is the InChIKey of 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene?
The InChIKey is HTQCXMIXQADGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N2/c1-8-11-13-18-36(6)30-38-25-27-50-34-45-41-24-23-40(39-19-14-12-15-20-39)33-43(41)47-32-37(29-35(4)5)26-28-51(47)48(45,7)49(9-2,10-3)44-22-17-16-21-42(44)46(50)31-38/h12,14-17,19-28,31-33,35-36,45H,8-11,13,18,29-30,34H2,1-7H3/q+2.
What are the key properties of 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene?
15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene has a molecular weight of 677.03 g/mol, XLogP of 11.80, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-diethyl-16-methyl-6-(2-methylheptyl)-20-(2-methylpropyl)-25-phenyl-3,17-diazoniahexacyclo[14.12.0.03,8.09,14.017,22.023,28]octacosa-3(8),4,6,9,11,13,17(22),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 123738720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).