N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

C48H82N6O4 — CID 164940284

IUPACN'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCCOc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OCCCCN(CCCN(C)C)CCCN(C)C)c1)CCCN(C)C
InChIInChI=1S/C48H82N6O4/c1-48(2)24-23-44-45(58-48)22-19-40-37-41(39-57-47(40)44)43-21-20-42(55-35-13-11-29-53(31-15-25-49(3)4)32-16-26-50(5)6)38-46(43)56-36-14-12-30-54(33-17-27-51(7)8)34-18-28-52(9)10/h19-24,38,41H,11-18,25-37,39H2,1-10H3
InChIKeyYHMQYGJAEDAREM-UHFFFAOYSA-N
MW807.22 g/mol
LogP7.32
Rot. Bonds29

About N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 164940284) has the molecular formula C48H82N6O4 and a molecular weight of 807.22 g/mol. Its IUPAC name is N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
PubChem CID164940284
Molecular FormulaC48H82N6O4
Molecular Weight807.22 g/mol
Exact Mass806.64
IUPAC NameN'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCCOc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OCCCCN(CCCN(C)C)CCCN(C)C)c1)CCCN(C)C
InChIInChI=1S/C48H82N6O4/c1-48(2)24-23-44-45(58-48)22-19-40-37-41(39-57-47(40)44)43-21-20-42(55-35-13-11-29-53(31-15-25-49(3)4)32-16-26-50(5)6)38-46(43)56-36-14-12-30-54(33-17-27-51(7)8)34-18-28-52(9)10/h19-24,38,41H,11-18,25-37,39H2,1-10H3
InChIKeyYHMQYGJAEDAREM-UHFFFAOYSA-N
XLogP7.32
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.22
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine with MolForge

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Related Compounds

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CID 137440399
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CID 155725213
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11542390
8,8-dimethyl-3-(2-prop-2-enoxy-4-propoxyphenyl)-2,4-dihydropyrano[2,3-f]chromene-3,4-diol
CID 155795147
(E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 127046381
3-(4-butoxyphenyl)-8,8-dimethyl-2H-pyrano[2,3-f]chromene
CID 163486795
8-[(3S)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
CID 162946117
3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol
CID 596540
6-[3-(dimethylamino)propoxy]-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 114524835
[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate
CID 11691731
2-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-5-ethoxyphenol;4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-ethoxyphenol;2-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-5-ethylphenol;2-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-5-methylphenol
CID 167702494
(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
CID 11270226

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (CID 164940284) is N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is CN(C)CCCN(CCCCOc1ccc(C2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(OCCCCN(CCCN(C)C)CCCN(C)C)c1)CCCN(C)C.
What is the InChIKey of N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is YHMQYGJAEDAREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82N6O4/c1-48(2)24-23-44-45(58-48)22-19-40-37-41(39-57-47(40)44)43-21-20-42(55-35-13-11-29-53(31-15-25-49(3)4)32-16-26-50(5)6)38-46(43)56-36-14-12-30-54(33-17-27-51(7)8)34-18-28-52(9)10/h19-24,38,41H,11-18,25-37,39H2,1-10H3.
What are the key properties of N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 807.22 g/mol, XLogP of 7.32, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-[4-[bis[3-(dimethylamino)propyl]amino]butoxy]-4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)phenoxy]butyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 164940284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).