(2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one

C29H40ClN3O — CID 118513380

IUPAC(2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one
SMILESCCCCCCCCNCc1c2ccccc2c(Cl)c2c(C(=O)[C@@H](N)CCCCN)cccc12
InChIInChI=1S/C29H40ClN3O/c1-2-3-4-5-6-11-19-33-20-25-21-13-7-8-14-23(21)28(30)27-22(25)15-12-16-24(27)29(34)26(32)17-9-10-18-31/h7-8,12-16,26,33H,2-6,9-11,17-20,31-32H2,1H3/t26-/m0/s1
InChIKeyXSYCZVJFFOEIGU-SANMLTNESA-N
MW482.11 g/mol
LogP6.74
Rot. Bonds15

About (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one

(2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one (PubChem CID 118513380) has the molecular formula C29H40ClN3O and a molecular weight of 482.11 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one
PubChem CID118513380
Molecular FormulaC29H40ClN3O
Molecular Weight482.11 g/mol
Exact Mass481.29
IUPAC Name(2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one
SMILESCCCCCCCCNCc1c2ccccc2c(Cl)c2c(C(=O)[C@@H](N)CCCCN)cccc12
InChIInChI=1S/C29H40ClN3O/c1-2-3-4-5-6-11-19-33-20-25-21-13-7-8-14-23(21)28(30)27-22(25)15-12-16-24(27)29(34)26(32)17-9-10-18-31/h7-8,12-16,26,33H,2-6,9-11,17-20,31-32H2,1H3/t26-/m0/s1
InChIKeyXSYCZVJFFOEIGU-SANMLTNESA-N
XLogP6.74
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.11
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one (CID 118513380) is (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one is CCCCCCCCNCc1c2ccccc2c(Cl)c2c(C(=O)[C@@H](N)CCCCN)cccc12.
What is the InChIKey of (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one?
The InChIKey is XSYCZVJFFOEIGU-SANMLTNESA-N. The full InChI is InChI=1S/C29H40ClN3O/c1-2-3-4-5-6-11-19-33-20-25-21-13-7-8-14-23(21)28(30)27-22(25)15-12-16-24(27)29(34)26(32)17-9-10-18-31/h7-8,12-16,26,33H,2-6,9-11,17-20,31-32H2,1H3/t26-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one?
(2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one has a molecular weight of 482.11 g/mol, XLogP of 6.74, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one is sourced from PubChem (CID 118513380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).