N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine

C32H40N6 — CID 23644780

IUPACN,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine
SMILESc1cnc2nc3c(c(NCCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIInChI=1S/C32H40N6/c1(3-9-19-33-29-23-13-5-7-17-27(23)37-31-25(29)15-11-21-35-31)2-4-10-20-34-30-24-14-6-8-18-28(24)38-32-26(30)16-12-22-36-32/h11-12,15-16,21-22H,1-10,13-14,17-20H2,(H,33,35,37)(H,34,36,38)
InChIKeyWHXABAAQSUQJBY-UHFFFAOYSA-N
MW508.71 g/mol
LogP7.20
Rot. Bonds11

About N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine

N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine (PubChem CID 23644780) has the molecular formula C32H40N6 and a molecular weight of 508.71 g/mol. Its IUPAC name is N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine
PubChem CID23644780
Molecular FormulaC32H40N6
Molecular Weight508.71 g/mol
Exact Mass508.33
IUPAC NameN,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine
SMILESc1cnc2nc3c(c(NCCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIInChI=1S/C32H40N6/c1(3-9-19-33-29-23-13-5-7-17-27(23)37-31-25(29)15-11-21-35-31)2-4-10-20-34-30-24-14-6-8-18-28(24)38-32-26(30)16-12-22-36-32/h11-12,15-16,21-22H,1-10,13-14,17-20H2,(H,33,35,37)(H,34,36,38)
InChIKeyWHXABAAQSUQJBY-UHFFFAOYSA-N
XLogP7.20
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine?
The IUPAC name of N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine (CID 23644780) is N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine.
What is the SMILES notation for N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine?
The canonical SMILES for N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine is c1cnc2nc3c(c(NCCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3.
What is the InChIKey of N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine?
The InChIKey is WHXABAAQSUQJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6/c1(3-9-19-33-29-23-13-5-7-17-27(23)37-31-25(29)15-11-21-35-31)2-4-10-20-34-30-24-14-6-8-18-28(24)38-32-26(30)16-12-22-36-32/h11-12,15-16,21-22H,1-10,13-14,17-20H2,(H,33,35,37)(H,34,36,38).
What are the key properties of N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine?
N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine has a molecular weight of 508.71 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridin-5-yl)octane-1,8-diamine is sourced from PubChem (CID 23644780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).