N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine

C30H46N6 — CID 135461126

IUPACN'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
SMILESCNc1cccc2c1[C@H](C)C[C@]1(C)/C(=N/CCCNCCCCNCCCN)Nc3ccccc3[C@H]21
InChIInChI=1S/C30H46N6/c1-22-21-30(2)28(24-12-8-14-26(32-3)27(22)24)23-11-4-5-13-25(23)36-29(30)35-20-10-19-34-17-7-6-16-33-18-9-15-31/h4-5,8,11-14,22,28,32-34H,6-7,9-10,15-21,31H2,1-3H3,(H,35,36)/t22-,28-,30+/m1/s1
InChIKeyKYHHMZYIGABUMK-BOGJOCPPSA-N
MW490.74 g/mol
LogP4.90
Rot. Bonds13

About N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine

N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine (PubChem CID 135461126) has the molecular formula C30H46N6 and a molecular weight of 490.74 g/mol. Its IUPAC name is N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
PubChem CID135461126
Molecular FormulaC30H46N6
Molecular Weight490.74 g/mol
Exact Mass490.38
IUPAC NameN'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
SMILESCNc1cccc2c1[C@H](C)C[C@]1(C)/C(=N/CCCNCCCCNCCCN)Nc3ccccc3[C@H]21
InChIInChI=1S/C30H46N6/c1-22-21-30(2)28(24-12-8-14-26(32-3)27(22)24)23-11-4-5-13-25(23)36-29(30)35-20-10-19-34-17-7-6-16-33-18-9-15-31/h4-5,8,11-14,22,28,32-34H,6-7,9-10,15-21,31H2,1-3H3,(H,35,36)/t22-,28-,30+/m1/s1
InChIKeyKYHHMZYIGABUMK-BOGJOCPPSA-N
XLogP4.90
TPSA86.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.74
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine?
The IUPAC name of N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine (CID 135461126) is N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine.
What is the SMILES notation for N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine?
The canonical SMILES for N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine is CNc1cccc2c1[C@H](C)C[C@]1(C)/C(=N/CCCNCCCCNCCCN)Nc3ccccc3[C@H]21.
What is the InChIKey of N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine?
The InChIKey is KYHHMZYIGABUMK-BOGJOCPPSA-N. The full InChI is InChI=1S/C30H46N6/c1-22-21-30(2)28(24-12-8-14-26(32-3)27(22)24)23-11-4-5-13-25(23)36-29(30)35-20-10-19-34-17-7-6-16-33-18-9-15-31/h4-5,8,11-14,22,28,32-34H,6-7,9-10,15-21,31H2,1-3H3,(H,35,36)/t22-,28-,30+/m1/s1.
What are the key properties of N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine?
N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine has a molecular weight of 490.74 g/mol, XLogP of 4.90, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine is sourced from PubChem (CID 135461126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).