1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one

C57H114N10O6 — CID 165064162

IUPAC1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one
SMILESCN(C)CCCC(=O)CCN(CCCN(CCCN(CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C)CCCN(CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C
InChIInChI=1S/C57H114N10O6/c1-58(2)34-13-22-52(68)28-46-65(47-29-53(69)23-14-35-59(3)4)43-19-40-64(41-20-44-66(48-30-54(70)24-15-36-60(5)6)49-31-55(71)25-16-37-61(7)8)42-21-45-67(50-32-56(72)26-17-38-62(9)10)51-33-57(73)27-18-39-63(11)12/h13-51H2,1-12H3
InChIKeyHYUDSXVCFDMUAC-UHFFFAOYSA-N
MW1035.60 g/mol
LogP5.17
Rot. Bonds54

About 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one

1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one (PubChem CID 165064162) has the molecular formula C57H114N10O6 and a molecular weight of 1035.60 g/mol. Its IUPAC name is 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one.

Molecular Properties

Compound Name1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one
PubChem CID165064162
Molecular FormulaC57H114N10O6
Molecular Weight1035.60 g/mol
Exact Mass1034.89
IUPAC Name1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one
SMILESCN(C)CCCC(=O)CCN(CCCN(CCCN(CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C)CCCN(CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C
InChIInChI=1S/C57H114N10O6/c1-58(2)34-13-22-52(68)28-46-65(47-29-53(69)23-14-35-59(3)4)43-19-40-64(41-20-44-66(48-30-54(70)24-15-36-60(5)6)49-31-55(71)25-16-37-61(7)8)42-21-45-67(50-32-56(72)26-17-38-62(9)10)51-33-57(73)27-18-39-63(11)12/h13-51H2,1-12H3
InChIKeyHYUDSXVCFDMUAC-UHFFFAOYSA-N
XLogP5.17
TPSA134.82 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds54
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.60
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one with MolForge

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Related Compounds

3-[bis[3-(dimethylamino)propyl]amino]propanamide
CID 3097429
1-amino-5-(dimethylamino)pentan-2-one
CID 160666073
1-(dimethylamino)heptan-3-one
CID 18322699
3-[2-(diethylamino)ethyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330394
6-(dimethylamino)-3-oxohexanoic acid
CID 174931957
disodium;4-[3-carboxylatopropyl-[5-(dimethylamino)pentyl]amino]butanoate
CID 168884961
3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide
CID 165064161
5-(dimethylamino)pentan-2-one;ethane;methane
CID 153399889
1-(dimethylamino)nonan-3-one
CID 115345762
3-[3-[bis[3-[bis[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 167166577
1-[3-(dimethylamino)propyl-ethylamino]pentan-2-one
CID 102995101
1-(dimethylamino)-6-methoxyhexan-3-one
CID 114854223

Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one?
The IUPAC name of 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one (CID 165064162) is 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one.
What is the SMILES notation for 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one?
The canonical SMILES for 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one is CN(C)CCCC(=O)CCN(CCCN(CCCN(CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C)CCCN(CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C)CCC(=O)CCCN(C)C.
What is the InChIKey of 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one?
The InChIKey is HYUDSXVCFDMUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114N10O6/c1-58(2)34-13-22-52(68)28-46-65(47-29-53(69)23-14-35-59(3)4)43-19-40-64(41-20-44-66(48-30-54(70)24-15-36-60(5)6)49-31-55(71)25-16-37-61(7)8)42-21-45-67(50-32-56(72)26-17-38-62(9)10)51-33-57(73)27-18-39-63(11)12/h13-51H2,1-12H3.
What are the key properties of 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one?
1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one has a molecular weight of 1035.60 g/mol, XLogP of 5.17, 54 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one is sourced from PubChem (CID 165064162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).