(Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine

C46H73N5 — CID 88933643

IUPAC(Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine
SMILES[H]/N=C/CCCC(N)C/C=C\C/C(=C/CC(C)C1=C2C=CC=CC2C(C(CN)CCC/C=C/CC(C)CN)CC1)CNC1C=C[C@H]2CCC=CC2C1
InChIInChI=1S/C46H73N5/c1-35(32-48)15-5-3-4-6-19-40(33-49)44-29-28-43(45-22-11-12-23-46(44)45)36(2)24-25-37(16-7-10-20-41(50)21-13-14-30-47)34-51-42-27-26-38-17-8-9-18-39(38)31-42/h3,5,7,9-12,18,22-23,25-27,30,35-36,38-42,44,46-47,51H,4,6,8,13-17,19-21,24,28-29,31-34,48-50H2,1-2H3/b5-3+,10-7-,37-25-,47-30+/t35?,36?,38-,39?,40?,41?,42?,44?,46?/m1/s1
InChIKeyMQMFKRGVALWPBM-KNZNXBCVSA-N
MW696.12 g/mol
LogP9.66
Rot. Bonds23

About (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine

(Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine (PubChem CID 88933643) has the molecular formula C46H73N5 and a molecular weight of 696.12 g/mol. Its IUPAC name is (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine.

Molecular Properties

Compound Name(Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine
PubChem CID88933643
Molecular FormulaC46H73N5
Molecular Weight696.12 g/mol
Exact Mass695.59
IUPAC Name(Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine
SMILES[H]/N=C/CCCC(N)C/C=C\C/C(=C/CC(C)C1=C2C=CC=CC2C(C(CN)CCC/C=C/CC(C)CN)CC1)CNC1C=C[C@H]2CCC=CC2C1
InChIInChI=1S/C46H73N5/c1-35(32-48)15-5-3-4-6-19-40(33-49)44-29-28-43(45-22-11-12-23-46(44)45)36(2)24-25-37(16-7-10-20-41(50)21-13-14-30-47)34-51-42-27-26-38-17-8-9-18-39(38)31-42/h3,5,7,9-12,18,22-23,25-27,30,35-36,38-42,44,46-47,51H,4,6,8,13-17,19-21,24,28-29,31-34,48-50H2,1-2H3/b5-3+,10-7-,37-25-,47-30+/t35?,36?,38-,39?,40?,41?,42?,44?,46?/m1/s1
InChIKeyMQMFKRGVALWPBM-KNZNXBCVSA-N
XLogP9.66
TPSA113.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.12
LogP ≤ 59.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine?
The IUPAC name of (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine (CID 88933643) is (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine.
What is the SMILES notation for (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine?
The canonical SMILES for (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine is [H]/N=C/CCCC(N)C/C=C\C/C(=C/CC(C)C1=C2C=CC=CC2C(C(CN)CCC/C=C/CC(C)CN)CC1)CNC1C=C[C@H]2CCC=CC2C1.
What is the InChIKey of (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine?
The InChIKey is MQMFKRGVALWPBM-KNZNXBCVSA-N. The full InChI is InChI=1S/C46H73N5/c1-35(32-48)15-5-3-4-6-19-40(33-49)44-29-28-43(45-22-11-12-23-46(44)45)36(2)24-25-37(16-7-10-20-41(50)21-13-14-30-47)34-51-42-27-26-38-17-8-9-18-39(38)31-42/h3,5,7,9-12,18,22-23,25-27,30,35-36,38-42,44,46-47,51H,4,6,8,13-17,19-21,24,28-29,31-34,48-50H2,1-2H3/b5-3+,10-7-,37-25-,47-30+/t35?,36?,38-,39?,40?,41?,42?,44?,46?/m1/s1.
What are the key properties of (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine?
(Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine has a molecular weight of 696.12 g/mol, XLogP of 9.66, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-1-N-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-2-[3-[4-[(E)-1,10-diamino-9-methyldec-6-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butylidene]-11-iminoundec-4-ene-1,7-diamine is sourced from PubChem (CID 88933643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).