(2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione

C44H70N2O4+2 — CID 124862236

IUPAC(2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione
SMILESCCCCCOc1ccc(C(=O)[C@H](CC[C@@H](C[N+]2(C)CCCCCC2)C(=O)c2ccc(OCCCCC)cc2)C[N+]2(C)CCCCCC2)cc1
InChIInChI=1S/C44H70N2O4/c1-5-7-17-33-49-41-25-21-37(22-26-41)43(47)39(35-45(3)29-13-9-10-14-30-45)19-20-40(36-46(4)31-15-11-12-16-32-46)44(48)38-23-27-42(28-24-38)50-34-18-8-6-2/h21-28,39-40H,5-20,29-36H2,1-4H3/q+2/t39-,40+
InChIKeyMAJOPTQHANGDBV-LQDDJWCHSA-N
MW691.05 g/mol
LogP9.94
Rot. Bonds21

About (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione

(2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione (PubChem CID 124862236) has the molecular formula C44H70N2O4+2 and a molecular weight of 691.05 g/mol. Its IUPAC name is (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione.

Molecular Properties

Compound Name(2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione
PubChem CID124862236
Molecular FormulaC44H70N2O4+2
Molecular Weight691.05 g/mol
Exact Mass690.53
IUPAC Name(2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione
SMILESCCCCCOc1ccc(C(=O)[C@H](CC[C@@H](C[N+]2(C)CCCCCC2)C(=O)c2ccc(OCCCCC)cc2)C[N+]2(C)CCCCCC2)cc1
InChIInChI=1S/C44H70N2O4/c1-5-7-17-33-49-41-25-21-37(22-26-41)43(47)39(35-45(3)29-13-9-10-14-30-45)19-20-40(36-46(4)31-15-11-12-16-32-46)44(48)38-23-27-42(28-24-38)50-34-18-8-6-2/h21-28,39-40H,5-20,29-36H2,1-4H3/q+2/t39-,40+
InChIKeyMAJOPTQHANGDBV-LQDDJWCHSA-N
XLogP9.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.05
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
[2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride
CID 44658210
1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium
CID 160824149
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 3078330
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
CID 3078329
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione?
The IUPAC name of (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione (CID 124862236) is (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione.
What is the SMILES notation for (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione?
The canonical SMILES for (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione is CCCCCOc1ccc(C(=O)[C@H](CC[C@@H](C[N+]2(C)CCCCCC2)C(=O)c2ccc(OCCCCC)cc2)C[N+]2(C)CCCCCC2)cc1.
What is the InChIKey of (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione?
The InChIKey is MAJOPTQHANGDBV-LQDDJWCHSA-N. The full InChI is InChI=1S/C44H70N2O4/c1-5-7-17-33-49-41-25-21-37(22-26-41)43(47)39(35-45(3)29-13-9-10-14-30-45)19-20-40(36-46(4)31-15-11-12-16-32-46)44(48)38-23-27-42(28-24-38)50-34-18-8-6-2/h21-28,39-40H,5-20,29-36H2,1-4H3/q+2/t39-,40+.
What are the key properties of (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione?
(2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione has a molecular weight of 691.05 g/mol, XLogP of 9.94, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione is sourced from PubChem (CID 124862236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).