N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide

C42H49N5O — CID 88951435

IUPACN-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide
SMILESCCCCCCC(C)C(=O)N(CCCCNc1c2ccccc2nc2ccccc12)CCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C42H49N5O/c1-3-4-5-6-18-31(2)42(48)47(30-17-28-44-41-34-21-9-13-25-38(34)46-39-26-14-10-22-35(39)41)29-16-15-27-43-40-32-19-7-11-23-36(32)45-37-24-12-8-20-33(37)40/h7-14,19-26,31H,3-6,15-18,27-30H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyAMOJQMFEAKPHOQ-UHFFFAOYSA-N
MW639.89 g/mol
LogP10.22
Rot. Bonds17

About N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide

N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide (PubChem CID 88951435) has the molecular formula C42H49N5O and a molecular weight of 639.89 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide.

Molecular Properties

Compound NameN-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide
PubChem CID88951435
Molecular FormulaC42H49N5O
Molecular Weight639.89 g/mol
Exact Mass639.39
IUPAC NameN-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide
SMILESCCCCCCC(C)C(=O)N(CCCCNc1c2ccccc2nc2ccccc12)CCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C42H49N5O/c1-3-4-5-6-18-31(2)42(48)47(30-17-28-44-41-34-21-9-13-25-38(34)46-39-26-14-10-22-35(39)41)29-16-15-27-43-40-32-19-7-11-23-36(32)45-37-24-12-8-20-33(37)40/h7-14,19-26,31H,3-6,15-18,27-30H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyAMOJQMFEAKPHOQ-UHFFFAOYSA-N
XLogP10.22
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.89
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide?
The IUPAC name of N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide (CID 88951435) is N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide.
What is the SMILES notation for N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide?
The canonical SMILES for N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide is CCCCCCC(C)C(=O)N(CCCCNc1c2ccccc2nc2ccccc12)CCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide?
The InChIKey is AMOJQMFEAKPHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N5O/c1-3-4-5-6-18-31(2)42(48)47(30-17-28-44-41-34-21-9-13-25-38(34)46-39-26-14-10-22-35(39)41)29-16-15-27-43-40-32-19-7-11-23-36(32)45-37-24-12-8-20-33(37)40/h7-14,19-26,31H,3-6,15-18,27-30H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide?
N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide has a molecular weight of 639.89 g/mol, XLogP of 10.22, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide is sourced from PubChem (CID 88951435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).