2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride

C49H48Cl2N6O2 — CID 10485591

IUPAC2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride
SMILESO=C(NCCCCCNC(=O)C(Cc1ccccc1)Nc1c2ccccc2[nH+]c2ccccc12)C(Cc1ccccc1)Nc1c2ccccc2[nH+]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C49H46N6O2.2ClH/c56-48(44(32-34-18-4-1-5-19-34)54-46-36-22-8-12-26-40(36)52-41-27-13-9-23-37(41)46)50-30-16-3-17-31-51-49(57)45(33-35-20-6-2-7-21-35)55-47-38-24-10-14-28-42(38)53-43-29-15-11-25-39(43)47;;/h1-2,4-15,18-29,44-45H,3,16-17,30-33H2,(H,50,56)(H,51,57)(H,52,54)(H,53,55);2*1H
InChIKeyWBSNEUGBEGZOBT-UHFFFAOYSA-N
MW823.87 g/mol
LogP2.08
Rot. Bonds16

About 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride

2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride (PubChem CID 10485591) has the molecular formula C49H48Cl2N6O2 and a molecular weight of 823.87 g/mol. Its IUPAC name is 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride.

Molecular Properties

Compound Name2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride
PubChem CID10485591
Molecular FormulaC49H48Cl2N6O2
Molecular Weight823.87 g/mol
Exact Mass822.32
IUPAC Name2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride
SMILESO=C(NCCCCCNC(=O)C(Cc1ccccc1)Nc1c2ccccc2[nH+]c2ccccc12)C(Cc1ccccc1)Nc1c2ccccc2[nH+]c2ccccc12.[Cl-].[Cl-]
InChIInChI=1S/C49H46N6O2.2ClH/c56-48(44(32-34-18-4-1-5-19-34)54-46-36-22-8-12-26-40(36)52-41-27-13-9-23-37(41)46)50-30-16-3-17-31-51-49(57)45(33-35-20-6-2-7-21-35)55-47-38-24-10-14-28-42(38)53-43-29-15-11-25-39(43)47;;/h1-2,4-15,18-29,44-45H,3,16-17,30-33H2,(H,50,56)(H,51,57)(H,52,54)(H,53,55);2*1H
InChIKeyWBSNEUGBEGZOBT-UHFFFAOYSA-N
XLogP2.08
TPSA110.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.87
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
N,N'-bis[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]oxamide
CID 10345646
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
CID 102416789

Frequently Asked Questions

What is the IUPAC name of 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride?
The IUPAC name of 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride (CID 10485591) is 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride.
What is the SMILES notation for 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride?
The canonical SMILES for 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride is O=C(NCCCCCNC(=O)C(Cc1ccccc1)Nc1c2ccccc2[nH+]c2ccccc12)C(Cc1ccccc1)Nc1c2ccccc2[nH+]c2ccccc12.[Cl-].[Cl-].
What is the InChIKey of 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride?
The InChIKey is WBSNEUGBEGZOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N6O2.2ClH/c56-48(44(32-34-18-4-1-5-19-34)54-46-36-22-8-12-26-40(36)52-41-27-13-9-23-37(41)46)50-30-16-3-17-31-51-49(57)45(33-35-20-6-2-7-21-35)55-47-38-24-10-14-28-42(38)53-43-29-15-11-25-39(43)47;;/h1-2,4-15,18-29,44-45H,3,16-17,30-33H2,(H,50,56)(H,51,57)(H,52,54)(H,53,55);2*1H.
What are the key properties of 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride?
2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride has a molecular weight of 823.87 g/mol, XLogP of 2.08, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acridin-10-ium-9-ylamino)-N-[5-[[2-(acridin-10-ium-9-ylamino)-3-phenylpropanoyl]amino]pentyl]-3-phenylpropanamide dichloride is sourced from PubChem (CID 10485591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).