N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

C43H80N6S2 — CID 118423256

IUPACN'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCc1cc2c(s1)-c1sc(C)cc1C2(CCCCCCN(CCCN(C)C)CCCN(C)C)CCCCCCN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C43H80N6S2/c1-37-35-39-41(50-37)42-40(36-38(2)51-42)43(39,23-15-11-13-17-29-48(31-19-25-44(3)4)32-20-26-45(5)6)24-16-12-14-18-30-49(33-21-27-46(7)8)34-22-28-47(9)10/h35-36H,11-34H2,1-10H3
InChIKeyAGDOAWJWIDFYCK-UHFFFAOYSA-N
MW745.29 g/mol
LogP9.00
Rot. Bonds30

About N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 118423256) has the molecular formula C43H80N6S2 and a molecular weight of 745.29 g/mol. Its IUPAC name is N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
PubChem CID118423256
Molecular FormulaC43H80N6S2
Molecular Weight745.29 g/mol
Exact Mass744.59
IUPAC NameN'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCc1cc2c(s1)-c1sc(C)cc1C2(CCCCCCN(CCCN(C)C)CCCN(C)C)CCCCCCN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C43H80N6S2/c1-37-35-39-41(50-37)42-40(36-38(2)51-42)43(39,23-15-11-13-17-29-48(31-19-25-44(3)4)32-20-26-45(5)6)24-16-12-14-18-30-49(33-21-27-46(7)8)34-22-28-47(9)10/h35-36H,11-34H2,1-10H3
InChIKeyAGDOAWJWIDFYCK-UHFFFAOYSA-N
XLogP9.00
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.29
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine with MolForge

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Related Compounds

N'-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-dimethylfluoren-9-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;ethane;propane
CID 144837119
N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 144605156
N'-[5-[9-[5-[bis[3-(dimethylamino)propyl]amino]pentyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]pentyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 121289267
5-[9-[5-(dimethylamino)pentyl]-2,7-dimethylfluoren-9-yl]-N,N-dimethylpentan-1-amine
CID 118000276
2-[6-[9-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-2,7-ditert-butylfluoren-9-yl]hexyl-(2-hydroxyethyl)amino]ethanol
CID 134387222
2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane
CID 153392919
N'-[2-[bis[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]amino]ethyl]-N'-[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N',N'-bis[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N,N,N',N'-tetrakis[2-(dimethylamino)ethyl]propane-1,3-diamine
CID 160549747
N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline
CID 130387311
N,N,N',N'-tetramethylpentane-1,5-diamine;dihydrobromide
CID 173097999
N,N-dimethyl-N',N'-dipropylpropane-1,3-diamine
CID 89150859
5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene
CID 156682550
N,N,N',N'-tetramethylbutane-1,4-diamine;dihydrochloride
CID 20545505

Frequently Asked Questions

What is the IUPAC name of N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (CID 118423256) is N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is Cc1cc2c(s1)-c1sc(C)cc1C2(CCCCCCN(CCCN(C)C)CCCN(C)C)CCCCCCN(CCCN(C)C)CCCN(C)C.
What is the InChIKey of N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is AGDOAWJWIDFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80N6S2/c1-37-35-39-41(50-37)42-40(36-38(2)51-42)43(39,23-15-11-13-17-29-48(31-19-25-44(3)4)32-20-26-45(5)6)24-16-12-14-18-30-49(33-21-27-46(7)8)34-22-28-47(9)10/h35-36H,11-34H2,1-10H3.
What are the key properties of N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 745.29 g/mol, XLogP of 9.00, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 118423256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).