5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane

C35H51NO3S4 — CID 88740536

IUPAC5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane
SMILESCCCCCCCC1CSC(c2ccc(OC)cc2)(C2(c3ccc([N+](=O)[O-])cc3)SCC(CCCCCCC)CS2)SC1
InChIInChI=1S/C35H51NO3S4/c1-4-6-8-10-12-14-28-24-40-34(41-25-28,30-16-20-32(21-17-30)36(37)38)35(31-18-22-33(39-3)23-19-31)42-26-29(27-43-35)15-13-11-9-7-5-2/h16-23,28-29H,4-15,24-27H2,1-3H3
InChIKeyUWSLKSHXECWYNH-UHFFFAOYSA-N
MW662.07 g/mol
LogP11.52
Rot. Bonds17

About 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane

5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane (PubChem CID 88740536) has the molecular formula C35H51NO3S4 and a molecular weight of 662.07 g/mol. Its IUPAC name is 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane.

Molecular Properties

Compound Name5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane
PubChem CID88740536
Molecular FormulaC35H51NO3S4
Molecular Weight662.07 g/mol
Exact Mass661.28
IUPAC Name5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane
SMILESCCCCCCCC1CSC(c2ccc(OC)cc2)(C2(c3ccc([N+](=O)[O-])cc3)SCC(CCCCCCC)CS2)SC1
InChIInChI=1S/C35H51NO3S4/c1-4-6-8-10-12-14-28-24-40-34(41-25-28,30-16-20-32(21-17-30)36(37)38)35(31-18-22-33(39-3)23-19-31)42-26-29(27-43-35)15-13-11-9-7-5-2/h16-23,28-29H,4-15,24-27H2,1-3H3
InChIKeyUWSLKSHXECWYNH-UHFFFAOYSA-N
XLogP11.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.07
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 57189896
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CID 54114865
1-nitro-4-octadecoxybenzene
CID 4258205
4-butyl-1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
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CID 138347503
(4-nitrophenyl) hexacosanoate
CID 10907416
decyl (4-nitrophenyl) carbonate
CID 139808256
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-(4-nitrophenyl)-3-propylcyclobutan-1-amine
CID 103193832
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
CID 155794478

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane?
The IUPAC name of 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane (CID 88740536) is 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane.
What is the SMILES notation for 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane?
The canonical SMILES for 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane is CCCCCCCC1CSC(c2ccc(OC)cc2)(C2(c3ccc([N+](=O)[O-])cc3)SCC(CCCCCCC)CS2)SC1.
What is the InChIKey of 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane?
The InChIKey is UWSLKSHXECWYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51NO3S4/c1-4-6-8-10-12-14-28-24-40-34(41-25-28,30-16-20-32(21-17-30)36(37)38)35(31-18-22-33(39-3)23-19-31)42-26-29(27-43-35)15-13-11-9-7-5-2/h16-23,28-29H,4-15,24-27H2,1-3H3.
What are the key properties of 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane?
5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane has a molecular weight of 662.07 g/mol, XLogP of 11.52, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[5-heptyl-2-(4-methoxyphenyl)-1,3-dithian-2-yl]-2-(4-nitrophenyl)-1,3-dithiane is sourced from PubChem (CID 88740536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).