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

C27H39N5 — CID 135399756

IUPACN'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]butane-1,4-diamine
SMILESCNc1cccc2c1[C@H](C)C[C@]1(C)/C(=N/CCCNCCCCN)Nc3ccccc3[C@H]21
InChIInChI=1S/C27H39N5/c1-19-18-27(2)25(21-11-8-13-23(29-3)24(19)21)20-10-4-5-12-22(20)32-26(27)31-17-9-16-30-15-7-6-14-28/h4-5,8,10-13,19,25,29-30H,6-7,9,14-18,28H2,1-3H3,(H,31,32)/t19-,25-,27+/m1/s1
InChIKeyVAIFOQDETJKYCI-JRLVAEJTSA-N
MW433.64 g/mol
LogP4.92
Rot. Bonds9

About N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]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]butane-1,4-diamine (PubChem CID 135399756) has the molecular formula C27H39N5 and a molecular weight of 433.64 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]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]butane-1,4-diamine
PubChem CID135399756
Molecular FormulaC27H39N5
Molecular Weight433.64 g/mol
Exact Mass433.32
IUPAC NameN'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]butane-1,4-diamine
SMILESCNc1cccc2c1[C@H](C)C[C@]1(C)/C(=N/CCCNCCCCN)Nc3ccccc3[C@H]21
InChIInChI=1S/C27H39N5/c1-19-18-27(2)25(21-11-8-13-23(29-3)24(19)21)20-10-4-5-12-22(20)32-26(27)31-17-9-16-30-15-7-6-14-28/h4-5,8,10-13,19,25,29-30H,6-7,9,14-18,28H2,1-3H3,(H,31,32)/t19-,25-,27+/m1/s1
InChIKeyVAIFOQDETJKYCI-JRLVAEJTSA-N
XLogP4.92
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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]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]butane-1,4-diamine (CID 135399756) is N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]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]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]butane-1,4-diamine is CNc1cccc2c1[C@H](C)C[C@]1(C)/C(=N/CCCNCCCCN)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]butane-1,4-diamine?
The InChIKey is VAIFOQDETJKYCI-JRLVAEJTSA-N. The full InChI is InChI=1S/C27H39N5/c1-19-18-27(2)25(21-11-8-13-23(29-3)24(19)21)20-10-4-5-12-22(20)32-26(27)31-17-9-16-30-15-7-6-14-28/h4-5,8,10-13,19,25,29-30H,6-7,9,14-18,28H2,1-3H3,(H,31,32)/t19-,25-,27+/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]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]butane-1,4-diamine has a molecular weight of 433.64 g/mol, XLogP of 4.92, 9 rotatable bonds, 4 hydrogen bond donors, and 4 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]butane-1,4-diamine is sourced from PubChem (CID 135399756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).